(6R)-6-[(2R)-2-ethyl-3-[4-[(2S)-2-hydroxybutyl]-5,5,6-trimethylcyclohex-3-en-1-yl]-2-methylcyclopentyl]-2-methylheptan-2-ol

C29H54O2 — CID 71095193

IUPAC(6R)-6-[(2R)-2-ethyl-3-[4-[(2S)-2-hydroxybutyl]-5,5,6-trimethylcyclohex-3-en-1-yl]-2-methylcyclopentyl]-2-methylheptan-2-ol
SMILESCC[C@H](O)CC1=CCC(C2CCC([C@H](C)CCCC(C)(C)O)[C@@]2(C)CC)C(C)C1(C)C
InChIInChI=1S/C29H54O2/c1-10-23(30)19-22-14-15-24(21(4)28(22,7)8)26-17-16-25(29(26,9)11-2)20(3)13-12-18-27(5,6)31/h14,20-21,23-26,30-31H,10-13,15-19H2,1-9H3/t20-,21?,23+,24?,25?,26?,29-/m1/s1
InChIKeyCIUOHHUAXKJFKG-VWPLJEJVSA-N
MW434.75 g/mol
LogP7.78
Rot. Bonds10

About (6R)-6-[(2R)-2-ethyl-3-[4-[(2S)-2-hydroxybutyl]-5,5,6-trimethylcyclohex-3-en-1-yl]-2-methylcyclopentyl]-2-methylheptan-2-ol

(6R)-6-[(2R)-2-ethyl-3-[4-[(2S)-2-hydroxybutyl]-5,5,6-trimethylcyclohex-3-en-1-yl]-2-methylcyclopentyl]-2-methylheptan-2-ol (PubChem CID 71095193) has the molecular formula C29H54O2 and a molecular weight of 434.75 g/mol. Its IUPAC name is (6R)-6-[(2R)-2-ethyl-3-[4-[(2S)-2-hydroxybutyl]-5,5,6-trimethylcyclohex-3-en-1-yl]-2-methylcyclopentyl]-2-methylheptan-2-ol.

Molecular Properties

Compound Name(6R)-6-[(2R)-2-ethyl-3-[4-[(2S)-2-hydroxybutyl]-5,5,6-trimethylcyclohex-3-en-1-yl]-2-methylcyclopentyl]-2-methylheptan-2-ol
PubChem CID71095193
Molecular FormulaC29H54O2
Molecular Weight434.75 g/mol
Exact Mass434.41
IUPAC Name(6R)-6-[(2R)-2-ethyl-3-[4-[(2S)-2-hydroxybutyl]-5,5,6-trimethylcyclohex-3-en-1-yl]-2-methylcyclopentyl]-2-methylheptan-2-ol
SMILESCC[C@H](O)CC1=CCC(C2CCC([C@H](C)CCCC(C)(C)O)[C@@]2(C)CC)C(C)C1(C)C
InChIInChI=1S/C29H54O2/c1-10-23(30)19-22-14-15-24(21(4)28(22,7)8)26-17-16-25(29(26,9)11-2)20(3)13-12-18-27(5,6)31/h14,20-21,23-26,30-31H,10-13,15-19H2,1-9H3/t20-,21?,23+,24?,25?,26?,29-/m1/s1
InChIKeyCIUOHHUAXKJFKG-VWPLJEJVSA-N
XLogP7.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.75
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

25-Hydroxyvitamin D3
CID 5283731
Secalciferol
CID 5283748
20S-Hydroxyvitamin D3
CID 46938678
8-Dehydrocholesterol
CID 129846
24R,25-Dihydroxyvitamin D3
CID 12895035
Previtamin D3
CID 5281058
Npc270931
CID 12895043
Sandalore
CID 103212
Camelliol C
CID 6476390
Jaeschkeanadiol
CID 10125228
25,26-dihydroxyvitamin D
CID 53477727
24,25-Dihydroxycholecalciferol
CID 6434253

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(2R)-2-ethyl-3-[4-[(2S)-2-hydroxybutyl]-5,5,6-trimethylcyclohex-3-en-1-yl]-2-methylcyclopentyl]-2-methylheptan-2-ol?
The IUPAC name of (6R)-6-[(2R)-2-ethyl-3-[4-[(2S)-2-hydroxybutyl]-5,5,6-trimethylcyclohex-3-en-1-yl]-2-methylcyclopentyl]-2-methylheptan-2-ol (CID 71095193) is (6R)-6-[(2R)-2-ethyl-3-[4-[(2S)-2-hydroxybutyl]-5,5,6-trimethylcyclohex-3-en-1-yl]-2-methylcyclopentyl]-2-methylheptan-2-ol.
What is the SMILES notation for (6R)-6-[(2R)-2-ethyl-3-[4-[(2S)-2-hydroxybutyl]-5,5,6-trimethylcyclohex-3-en-1-yl]-2-methylcyclopentyl]-2-methylheptan-2-ol?
The canonical SMILES for (6R)-6-[(2R)-2-ethyl-3-[4-[(2S)-2-hydroxybutyl]-5,5,6-trimethylcyclohex-3-en-1-yl]-2-methylcyclopentyl]-2-methylheptan-2-ol is CC[C@H](O)CC1=CCC(C2CCC([C@H](C)CCCC(C)(C)O)[C@@]2(C)CC)C(C)C1(C)C.
What is the InChIKey of (6R)-6-[(2R)-2-ethyl-3-[4-[(2S)-2-hydroxybutyl]-5,5,6-trimethylcyclohex-3-en-1-yl]-2-methylcyclopentyl]-2-methylheptan-2-ol?
The InChIKey is CIUOHHUAXKJFKG-VWPLJEJVSA-N. The full InChI is InChI=1S/C29H54O2/c1-10-23(30)19-22-14-15-24(21(4)28(22,7)8)26-17-16-25(29(26,9)11-2)20(3)13-12-18-27(5,6)31/h14,20-21,23-26,30-31H,10-13,15-19H2,1-9H3/t20-,21?,23+,24?,25?,26?,29-/m1/s1.
What are the key properties of (6R)-6-[(2R)-2-ethyl-3-[4-[(2S)-2-hydroxybutyl]-5,5,6-trimethylcyclohex-3-en-1-yl]-2-methylcyclopentyl]-2-methylheptan-2-ol?
(6R)-6-[(2R)-2-ethyl-3-[4-[(2S)-2-hydroxybutyl]-5,5,6-trimethylcyclohex-3-en-1-yl]-2-methylcyclopentyl]-2-methylheptan-2-ol has a molecular weight of 434.75 g/mol, XLogP of 7.78, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(2R)-2-ethyl-3-[4-[(2S)-2-hydroxybutyl]-5,5,6-trimethylcyclohex-3-en-1-yl]-2-methylcyclopentyl]-2-methylheptan-2-ol is sourced from PubChem (CID 71095193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).