(1-hydroxy-6,6-dimethyl-3-pent-3-en-2-yl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl) propanoate

C23H32O4 — CID 57096757

IUPAC(1-hydroxy-6,6-dimethyl-3-pent-3-en-2-yl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl) propanoate
SMILESCC=CC(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(OC(=O)CC)CC21
InChIInChI=1S/C23H32O4/c1-6-8-14(3)15-11-19(24)22-17-13-16(26-21(25)7-2)9-10-18(17)23(4,5)27-20(22)12-15/h6,8,11-12,14,16-18,24H,7,9-10,13H2,1-5H3
InChIKeyNLWWAMASGKNZTC-UHFFFAOYSA-N
MW372.51 g/mol
LogP5.45
Rot. Bonds4

About (1-hydroxy-6,6-dimethyl-3-pent-3-en-2-yl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl) propanoate

(1-hydroxy-6,6-dimethyl-3-pent-3-en-2-yl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl) propanoate (PubChem CID 57096757) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is (1-hydroxy-6,6-dimethyl-3-pent-3-en-2-yl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl) propanoate.

Molecular Properties

Compound Name(1-hydroxy-6,6-dimethyl-3-pent-3-en-2-yl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl) propanoate
PubChem CID57096757
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name(1-hydroxy-6,6-dimethyl-3-pent-3-en-2-yl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl) propanoate
SMILESCC=CC(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(OC(=O)CC)CC21
InChIInChI=1S/C23H32O4/c1-6-8-14(3)15-11-19(24)22-17-13-16(26-21(25)7-2)9-10-18(17)23(4,5)27-20(22)12-15/h6,8,11-12,14,16-18,24H,7,9-10,13H2,1-5H3
InChIKeyNLWWAMASGKNZTC-UHFFFAOYSA-N
XLogP5.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(3-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]acetamide
CID 57244821
N-[(9S)-1-hydroxy-6,6-dimethyl-3-(3-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]acetamide
CID 70587518
[(6aR,9R,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate
CID 118620338
[1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate
CID 118620339
3-[(E)-3,4-dimethylhex-3-en-2-yl]-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
CID 70590683
[1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate
CID 130237738
(6aR,9S,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carbaldehyde
CID 46900275
2-[(6aR,9S,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]acetic acid
CID 155566626
(6aR,10aR)-3,6,6,9-tetramethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
CID 175224413
(6aR,9R,10aR)-6,6-dimethyl-3-(2-methylnonan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol
CID 156558015
(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(propan-2-ylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol;hydrochloride
CID 70587478
[1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 54093429

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-6,6-dimethyl-3-pent-3-en-2-yl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl) propanoate?
The IUPAC name of (1-hydroxy-6,6-dimethyl-3-pent-3-en-2-yl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl) propanoate (CID 57096757) is (1-hydroxy-6,6-dimethyl-3-pent-3-en-2-yl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl) propanoate.
What is the SMILES notation for (1-hydroxy-6,6-dimethyl-3-pent-3-en-2-yl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl) propanoate?
The canonical SMILES for (1-hydroxy-6,6-dimethyl-3-pent-3-en-2-yl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl) propanoate is CC=CC(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(OC(=O)CC)CC21.
What is the InChIKey of (1-hydroxy-6,6-dimethyl-3-pent-3-en-2-yl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl) propanoate?
The InChIKey is NLWWAMASGKNZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O4/c1-6-8-14(3)15-11-19(24)22-17-13-16(26-21(25)7-2)9-10-18(17)23(4,5)27-20(22)12-15/h6,8,11-12,14,16-18,24H,7,9-10,13H2,1-5H3.
What are the key properties of (1-hydroxy-6,6-dimethyl-3-pent-3-en-2-yl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl) propanoate?
(1-hydroxy-6,6-dimethyl-3-pent-3-en-2-yl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl) propanoate has a molecular weight of 372.51 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-6,6-dimethyl-3-pent-3-en-2-yl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl) propanoate is sourced from PubChem (CID 57096757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).