ethane;6-hydroxy-7-(3-iodophosphanyloxypropyl)-9b-methyl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione

C22H28IO5P — CID 145185804

IUPACethane;6-hydroxy-7-(3-iodophosphanyloxypropyl)-9b-methyl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione
SMILESCC.CC12CCC3=C(COC3=O)C1CC(=O)c1c2ccc(CCCOPI)c1O
InChIInChI=1S/C20H22IO5P.C2H6/c1-20-7-6-12-13(10-25-19(12)24)15(20)9-16(22)17-14(20)5-4-11(18(17)23)3-2-8-26-27-21;1-2/h4-5,15,23,27H,2-3,6-10H2,1H3;1-2H3
InChIKeyPIFJFJGBCNKLHQ-UHFFFAOYSA-N
MW530.34 g/mol
LogP5.42
Rot. Bonds5

About ethane;6-hydroxy-7-(3-iodophosphanyloxypropyl)-9b-methyl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione

ethane;6-hydroxy-7-(3-iodophosphanyloxypropyl)-9b-methyl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione (PubChem CID 145185804) has the molecular formula C22H28IO5P and a molecular weight of 530.34 g/mol. Its IUPAC name is ethane;6-hydroxy-7-(3-iodophosphanyloxypropyl)-9b-methyl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione.

Molecular Properties

Compound Nameethane;6-hydroxy-7-(3-iodophosphanyloxypropyl)-9b-methyl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione
PubChem CID145185804
Molecular FormulaC22H28IO5P
Molecular Weight530.34 g/mol
Exact Mass530.07
IUPAC Nameethane;6-hydroxy-7-(3-iodophosphanyloxypropyl)-9b-methyl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione
SMILESCC.CC12CCC3=C(COC3=O)C1CC(=O)c1c2ccc(CCCOPI)c1O
InChIInChI=1S/C20H22IO5P.C2H6/c1-20-7-6-12-13(10-25-19(12)24)15(20)9-16(22)17-14(20)5-4-11(18(17)23)3-2-8-26-27-21;1-2/h4-5,15,23,27H,2-3,6-10H2,1H3;1-2H3
InChIKeyPIFJFJGBCNKLHQ-UHFFFAOYSA-N
XLogP5.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.34
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;6-hydroxy-7-(3-iodophosphanyloxypropyl)-9b-methyl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione with MolForge

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Related Compounds

(3bR,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione
CID 46868279
(3bR,9bS)-9b-methyl-6-[(Z)-4-phenylmethoxybut-2-enoxy]-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione
CID 145185877
(3bR,9bS)-7-acetyl-6-hydroxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
CID 162950245
ethane;methyl 3-(5,6-dihydroxy-9b-methyl-1-oxo-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-yl)butanoate
CID 145185777
ethane;5-hydroxy-6-methoxy-7,9b-dimethyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
CID 145185895
(3bR,9bS)-7-iodo-6-methoxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
CID 102531097
(9bS)-6-methoxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
CID 146156674
(4aS,10aR)-7,8-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione
CID 10016971
(3bR,9bR)-8-hydroxy-6-methoxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
CID 163006746
(1S,4S,6R,7S,8S,10S,12R)-7-hydroxy-1-methyl-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadeca-2,13(17)-dien-16-one
CID 52945797
(3bS,9bS)-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione
CID 129316593
1-methyl-5-propan-2-yl-8,14-dioxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-triene-6,15-dione
CID 85289916

Frequently Asked Questions

What is the IUPAC name of ethane;6-hydroxy-7-(3-iodophosphanyloxypropyl)-9b-methyl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione?
The IUPAC name of ethane;6-hydroxy-7-(3-iodophosphanyloxypropyl)-9b-methyl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione (CID 145185804) is ethane;6-hydroxy-7-(3-iodophosphanyloxypropyl)-9b-methyl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione.
What is the SMILES notation for ethane;6-hydroxy-7-(3-iodophosphanyloxypropyl)-9b-methyl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione?
The canonical SMILES for ethane;6-hydroxy-7-(3-iodophosphanyloxypropyl)-9b-methyl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione is CC.CC12CCC3=C(COC3=O)C1CC(=O)c1c2ccc(CCCOPI)c1O.
What is the InChIKey of ethane;6-hydroxy-7-(3-iodophosphanyloxypropyl)-9b-methyl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione?
The InChIKey is PIFJFJGBCNKLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22IO5P.C2H6/c1-20-7-6-12-13(10-25-19(12)24)15(20)9-16(22)17-14(20)5-4-11(18(17)23)3-2-8-26-27-21;1-2/h4-5,15,23,27H,2-3,6-10H2,1H3;1-2H3.
What are the key properties of ethane;6-hydroxy-7-(3-iodophosphanyloxypropyl)-9b-methyl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione?
ethane;6-hydroxy-7-(3-iodophosphanyloxypropyl)-9b-methyl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione has a molecular weight of 530.34 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-hydroxy-7-(3-iodophosphanyloxypropyl)-9b-methyl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione is sourced from PubChem (CID 145185804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).