7-[4-[2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-(2H-phosphiren-1-ium-1-yl)octan-3-one

C30H46O3P+ — CID 148551323

IUPAC7-[4-[2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-(2H-phosphiren-1-ium-1-yl)octan-3-one
SMILESC=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(=O)C(C)(C)[P+]2=CC2)CC(O)CC1O
InChIInChI=1S/C30H46O3P/c1-20(8-6-10-28(33)29(3,4)34-16-17-34)25-13-14-26-22(9-7-15-30(25,26)5)11-12-23-18-24(31)19-27(32)21(23)2/h11-12,16,20,24-27,31-32H,2,6-10,13-15,17-19H2,1,3-5H3/q+1
InChIKeyGTTMEWRERYSXAN-UHFFFAOYSA-N
MW485.67 g/mol
LogP6.58
Rot. Bonds8

About 7-[4-[2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-(2H-phosphiren-1-ium-1-yl)octan-3-one

7-[4-[2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-(2H-phosphiren-1-ium-1-yl)octan-3-one (PubChem CID 148551323) has the molecular formula C30H46O3P+ and a molecular weight of 485.67 g/mol. Its IUPAC name is 7-[4-[2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-(2H-phosphiren-1-ium-1-yl)octan-3-one.

Molecular Properties

Compound Name7-[4-[2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-(2H-phosphiren-1-ium-1-yl)octan-3-one
PubChem CID148551323
Molecular FormulaC30H46O3P+
Molecular Weight485.67 g/mol
Exact Mass485.32
IUPAC Name7-[4-[2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-(2H-phosphiren-1-ium-1-yl)octan-3-one
SMILESC=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(=O)C(C)(C)[P+]2=CC2)CC(O)CC1O
InChIInChI=1S/C30H46O3P/c1-20(8-6-10-28(33)29(3,4)34-16-17-34)25-13-14-26-22(9-7-15-30(25,26)5)11-12-23-18-24(31)19-27(32)21(23)2/h11-12,16,20,24-27,31-32H,2,6-10,13-15,17-19H2,1,3-5H3/q+1
InChIKeyGTTMEWRERYSXAN-UHFFFAOYSA-N
XLogP6.58
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[4-[2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-(2H-phosphiren-1-ium-1-yl)octan-3-one with MolForge

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Related Compounds

(6S)-6-[(4E,7aR)-4-[(2E)-2-[(3S,5S)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptan-3-one
CID 12881287
(7R)-7-[(4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-phenyloctan-3-one
CID 11511738
trans-(1R,3S)-5-[2-[(1R,3aR,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 57358782
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 162489847
(5Z)-5-[(2E)-2-[(1R,3aR,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 13019052
deuterium monohydride;methane;trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 169424948
cis-(1S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 11704435
trans-(1S,3R,5E)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 5283723
trans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 11668478
trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 92852870
(3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87899158
trans-(1R,3S)-5-[(2Z)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 135391135

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-(2H-phosphiren-1-ium-1-yl)octan-3-one?
The IUPAC name of 7-[4-[2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-(2H-phosphiren-1-ium-1-yl)octan-3-one (CID 148551323) is 7-[4-[2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-(2H-phosphiren-1-ium-1-yl)octan-3-one.
What is the SMILES notation for 7-[4-[2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-(2H-phosphiren-1-ium-1-yl)octan-3-one?
The canonical SMILES for 7-[4-[2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-(2H-phosphiren-1-ium-1-yl)octan-3-one is C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(=O)C(C)(C)[P+]2=CC2)CC(O)CC1O.
What is the InChIKey of 7-[4-[2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-(2H-phosphiren-1-ium-1-yl)octan-3-one?
The InChIKey is GTTMEWRERYSXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O3P/c1-20(8-6-10-28(33)29(3,4)34-16-17-34)25-13-14-26-22(9-7-15-30(25,26)5)11-12-23-18-24(31)19-27(32)21(23)2/h11-12,16,20,24-27,31-32H,2,6-10,13-15,17-19H2,1,3-5H3/q+1.
What are the key properties of 7-[4-[2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-(2H-phosphiren-1-ium-1-yl)octan-3-one?
7-[4-[2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-(2H-phosphiren-1-ium-1-yl)octan-3-one has a molecular weight of 485.67 g/mol, XLogP of 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-2-(2H-phosphiren-1-ium-1-yl)octan-3-one is sourced from PubChem (CID 148551323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).