(5R)-5-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexan-1-ol

C17H32O — CID 58987876

IUPAC(5R)-5-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexan-1-ol
SMILESC[C@H](CCCCO)[C@H]1CC[C@H]2[C@@H](C)CCC[C@]12C
InChIInChI=1S/C17H32O/c1-13(7-4-5-12-18)15-9-10-16-14(2)8-6-11-17(15,16)3/h13-16,18H,4-12H2,1-3H3/t13-,14+,15-,16+,17-/m1/s1
InChIKeyFPMKSFIAFBBABQ-BPKGMFCQSA-N
MW252.44 g/mol
LogP4.64
Rot. Bonds5

About (5R)-5-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexan-1-ol

(5R)-5-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexan-1-ol (PubChem CID 58987876) has the molecular formula C17H32O and a molecular weight of 252.44 g/mol. Its IUPAC name is (5R)-5-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexan-1-ol.

Molecular Properties

Compound Name(5R)-5-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexan-1-ol
PubChem CID58987876
Molecular FormulaC17H32O
Molecular Weight252.44 g/mol
Exact Mass252.25
IUPAC Name(5R)-5-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexan-1-ol
SMILESC[C@H](CCCCO)[C@H]1CC[C@H]2[C@@H](C)CCC[C@]12C
InChIInChI=1S/C17H32O/c1-13(7-4-5-12-18)15-9-10-16-14(2)8-6-11-17(15,16)3/h13-16,18H,4-12H2,1-3H3/t13-,14+,15-,16+,17-/m1/s1
InChIKeyFPMKSFIAFBBABQ-BPKGMFCQSA-N
XLogP4.64
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.44
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (5R)-5-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(1R,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol
CID 59043396
(4R,5S,8S,9S,10S,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 90472537
methyl (4R)-4-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate
CID 71100147
tert-butyl (5R)-5-[(1R,3aS,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate;tert-butyl (5R)-5-[(1R,3aR,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
CID 158115195
(4S)-4-[(5R,8S,9R,10S,13R,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol
CID 124897386
17-(5-ethyl-6-methylheptan-2-yl)-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 85292995
(4R)-4-[(5R,8R,9R,10S,13R,14S,17S)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol
CID 11868128
(4R,5S,8S,9S,10S,13R,14S,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 163017941
(5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 142797493
[(2S)-2,5,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]methanol
CID 142805256
ethyl 7-(4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-ethyl-3-hydroxyoctanoate
CID 20576884
(2S)-2-[(4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal
CID 59885325

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexan-1-ol?
The IUPAC name of (5R)-5-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexan-1-ol (CID 58987876) is (5R)-5-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexan-1-ol.
What is the SMILES notation for (5R)-5-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexan-1-ol?
The canonical SMILES for (5R)-5-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexan-1-ol is C[C@H](CCCCO)[C@H]1CC[C@H]2[C@@H](C)CCC[C@]12C.
What is the InChIKey of (5R)-5-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexan-1-ol?
The InChIKey is FPMKSFIAFBBABQ-BPKGMFCQSA-N. The full InChI is InChI=1S/C17H32O/c1-13(7-4-5-12-18)15-9-10-16-14(2)8-6-11-17(15,16)3/h13-16,18H,4-12H2,1-3H3/t13-,14+,15-,16+,17-/m1/s1.
What are the key properties of (5R)-5-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexan-1-ol?
(5R)-5-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexan-1-ol has a molecular weight of 252.44 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexan-1-ol is sourced from PubChem (CID 58987876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).