2,3-dimethoxy-1-methyl-4-phosphanyloxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-one;[(7E)-2,3-dimethoxy-1-methyl-7-propylidene-5,6,8,9-tetrahydrobenzo[7]annulen-4-yl]oxyphosphane;(7-ethyl-2,3-dimethoxy-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)oxyphosphane

C47H69O10P3 — CID 161074077

IUPAC2,3-dimethoxy-1-methyl-4-phosphanyloxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-one;[(7E)-2,3-dimethoxy-1-methyl-7-propylidene-5,6,8,9-tetrahydrobenzo[7]annulen-4-yl]oxyphosphane;(7-ethyl-2,3-dimethoxy-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)oxyphosphane
SMILESCC/C=C1\CCc2c(C)c(OC)c(OC)c(OP)c2CC1.CCC1CCc2c(C)c(OC)c(OC)c(OP)c2CC1.COc1c(C)c2c(c(OP)c1OC)CCC(=O)CC2
InChIInChI=1S/C17H25O3P.C16H25O3P.C14H19O4P/c1-5-6-12-7-9-13-11(2)15(18-3)17(19-4)16(20-21)14(13)10-8-12;1-5-11-6-8-12-10(2)14(17-3)16(18-4)15(19-20)13(12)9-7-11;1-8-10-6-4-9(15)5-7-11(10)13(18-19)14(17-3)12(8)16-2/h6H,5,7-10,21H2,1-4H3;11H,5-9,20H2,1-4H3;4-7,19H2,1-3H3/b12-6+;;
InChIKeyUFAMUMPVVVCVMZ-HTFHIHPASA-N
MW886.98 g/mol
LogP11.11
Rot. Bonds11

About 2,3-dimethoxy-1-methyl-4-phosphanyloxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-one;[(7E)-2,3-dimethoxy-1-methyl-7-propylidene-5,6,8,9-tetrahydrobenzo[7]annulen-4-yl]oxyphosphane;(7-ethyl-2,3-dimethoxy-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)oxyphosphane

2,3-dimethoxy-1-methyl-4-phosphanyloxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-one;[(7E)-2,3-dimethoxy-1-methyl-7-propylidene-5,6,8,9-tetrahydrobenzo[7]annulen-4-yl]oxyphosphane;(7-ethyl-2,3-dimethoxy-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)oxyphosphane (PubChem CID 161074077) has the molecular formula C47H69O10P3 and a molecular weight of 886.98 g/mol. Its IUPAC name is 2,3-dimethoxy-1-methyl-4-phosphanyloxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-one;[(7E)-2,3-dimethoxy-1-methyl-7-propylidene-5,6,8,9-tetrahydrobenzo[7]annulen-4-yl]oxyphosphane;(7-ethyl-2,3-dimethoxy-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)oxyphosphane.

Molecular Properties

Compound Name2,3-dimethoxy-1-methyl-4-phosphanyloxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-one;[(7E)-2,3-dimethoxy-1-methyl-7-propylidene-5,6,8,9-tetrahydrobenzo[7]annulen-4-yl]oxyphosphane;(7-ethyl-2,3-dimethoxy-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)oxyphosphane
PubChem CID161074077
Molecular FormulaC47H69O10P3
Molecular Weight886.98 g/mol
Exact Mass886.41
IUPAC Name2,3-dimethoxy-1-methyl-4-phosphanyloxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-one;[(7E)-2,3-dimethoxy-1-methyl-7-propylidene-5,6,8,9-tetrahydrobenzo[7]annulen-4-yl]oxyphosphane;(7-ethyl-2,3-dimethoxy-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)oxyphosphane
SMILESCC/C=C1\CCc2c(C)c(OC)c(OC)c(OP)c2CC1.CCC1CCc2c(C)c(OC)c(OC)c(OP)c2CC1.COc1c(C)c2c(c(OP)c1OC)CCC(=O)CC2
InChIInChI=1S/C17H25O3P.C16H25O3P.C14H19O4P/c1-5-6-12-7-9-13-11(2)15(18-3)17(19-4)16(20-21)14(13)10-8-12;1-5-11-6-8-12-10(2)14(17-3)16(18-4)15(19-20)13(12)9-7-11;1-8-10-6-4-9(15)5-7-11(10)13(18-19)14(17-3)12(8)16-2/h6H,5,7-10,21H2,1-4H3;11H,5-9,20H2,1-4H3;4-7,19H2,1-3H3/b12-6+;;
InChIKeyUFAMUMPVVVCVMZ-HTFHIHPASA-N
XLogP11.11
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.98
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2,3-dimethoxy-1-methyl-4-phosphanyloxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-one;[(7E)-2,3-dimethoxy-1-methyl-7-propylidene-5,6,8,9-tetrahydrobenzo[7]annulen-4-yl]oxyphosphane;(7-ethyl-2,3-dimethoxy-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)oxyphosphane with MolForge

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Related Compounds

2-(4-ethylcyclohexylidene)ethanamine
CID 63970724
4-ethylcycloheptan-1-one
CID 15698158
4-(1,2,3,4-tetramethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-ylidene)butanoic acid
CID 56992768
2-(4-ethylcycloheptylidene)ethanamine
CID 77055408
6-ethylcyclodecan-1-one
CID 18176981
4-[(4-methoxy-2,3,6-trimethylphenyl)methyl]cyclohexan-1-one
CID 116928623
2-(4-propylidenecyclohexyl)acetate
CID 18787857
1-(2-bromoethyl)-4-propylidenecyclohexane
CID 18787862
ethyl 4-propylidenecyclohexane-1-carboxylate
CID 123984954
3-(1,2,3,4-tetramethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propane-1-sulfonic acid
CID 57117240
but-1-ene;propylidenecyclopropane
CID 23054525
bis(3-ethylcyclopentan-1-one);methane
CID 159745334

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-1-methyl-4-phosphanyloxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-one;[(7E)-2,3-dimethoxy-1-methyl-7-propylidene-5,6,8,9-tetrahydrobenzo[7]annulen-4-yl]oxyphosphane;(7-ethyl-2,3-dimethoxy-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)oxyphosphane?
The IUPAC name of 2,3-dimethoxy-1-methyl-4-phosphanyloxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-one;[(7E)-2,3-dimethoxy-1-methyl-7-propylidene-5,6,8,9-tetrahydrobenzo[7]annulen-4-yl]oxyphosphane;(7-ethyl-2,3-dimethoxy-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)oxyphosphane (CID 161074077) is 2,3-dimethoxy-1-methyl-4-phosphanyloxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-one;[(7E)-2,3-dimethoxy-1-methyl-7-propylidene-5,6,8,9-tetrahydrobenzo[7]annulen-4-yl]oxyphosphane;(7-ethyl-2,3-dimethoxy-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)oxyphosphane.
What is the SMILES notation for 2,3-dimethoxy-1-methyl-4-phosphanyloxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-one;[(7E)-2,3-dimethoxy-1-methyl-7-propylidene-5,6,8,9-tetrahydrobenzo[7]annulen-4-yl]oxyphosphane;(7-ethyl-2,3-dimethoxy-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)oxyphosphane?
The canonical SMILES for 2,3-dimethoxy-1-methyl-4-phosphanyloxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-one;[(7E)-2,3-dimethoxy-1-methyl-7-propylidene-5,6,8,9-tetrahydrobenzo[7]annulen-4-yl]oxyphosphane;(7-ethyl-2,3-dimethoxy-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)oxyphosphane is CC/C=C1\CCc2c(C)c(OC)c(OC)c(OP)c2CC1.CCC1CCc2c(C)c(OC)c(OC)c(OP)c2CC1.COc1c(C)c2c(c(OP)c1OC)CCC(=O)CC2.
What is the InChIKey of 2,3-dimethoxy-1-methyl-4-phosphanyloxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-one;[(7E)-2,3-dimethoxy-1-methyl-7-propylidene-5,6,8,9-tetrahydrobenzo[7]annulen-4-yl]oxyphosphane;(7-ethyl-2,3-dimethoxy-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)oxyphosphane?
The InChIKey is UFAMUMPVVVCVMZ-HTFHIHPASA-N. The full InChI is InChI=1S/C17H25O3P.C16H25O3P.C14H19O4P/c1-5-6-12-7-9-13-11(2)15(18-3)17(19-4)16(20-21)14(13)10-8-12;1-5-11-6-8-12-10(2)14(17-3)16(18-4)15(19-20)13(12)9-7-11;1-8-10-6-4-9(15)5-7-11(10)13(18-19)14(17-3)12(8)16-2/h6H,5,7-10,21H2,1-4H3;11H,5-9,20H2,1-4H3;4-7,19H2,1-3H3/b12-6+;;.
What are the key properties of 2,3-dimethoxy-1-methyl-4-phosphanyloxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-one;[(7E)-2,3-dimethoxy-1-methyl-7-propylidene-5,6,8,9-tetrahydrobenzo[7]annulen-4-yl]oxyphosphane;(7-ethyl-2,3-dimethoxy-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)oxyphosphane?
2,3-dimethoxy-1-methyl-4-phosphanyloxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-one;[(7E)-2,3-dimethoxy-1-methyl-7-propylidene-5,6,8,9-tetrahydrobenzo[7]annulen-4-yl]oxyphosphane;(7-ethyl-2,3-dimethoxy-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)oxyphosphane has a molecular weight of 886.98 g/mol, XLogP of 11.11, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-1-methyl-4-phosphanyloxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-one;[(7E)-2,3-dimethoxy-1-methyl-7-propylidene-5,6,8,9-tetrahydrobenzo[7]annulen-4-yl]oxyphosphane;(7-ethyl-2,3-dimethoxy-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)oxyphosphane is sourced from PubChem (CID 161074077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).