(1S,2S,3R)-2-(hydroxymethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexan-1-ol

C48H88O8 — CID 139038734

IUPAC(1S,2S,3R)-2-(hydroxymethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexan-1-ol
SMILESCC(C)=C1CC[C@@H](C)[C@@](C)(CO)[C@H]1O.CC(C)=C1CC[C@@H](C)[C@@](C)(CO)[C@H]1O.CC(C)=C1CC[C@@H](C)[C@@](C)(CO)[C@H]1O.CC(C)=C1CC[C@@H](C)[C@@](C)(CO)[C@H]1O
InChIInChI=1S/4C12H22O2/c4*1-8(2)10-6-5-9(3)12(4,7-13)11(10)14/h4*9,11,13-14H,5-7H2,1-4H3/t4*9-,11+,12-/m1111/s1
InChIKeyUGMKDTRZZDPZTC-JVCDXHKHSA-N
MW793.22 g/mol
LogP8.45
Rot. Bonds4

About (1S,2S,3R)-2-(hydroxymethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexan-1-ol

(1S,2S,3R)-2-(hydroxymethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexan-1-ol (PubChem CID 139038734) has the molecular formula C48H88O8 and a molecular weight of 793.22 g/mol. Its IUPAC name is (1S,2S,3R)-2-(hydroxymethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2S,3R)-2-(hydroxymethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexan-1-ol
PubChem CID139038734
Molecular FormulaC48H88O8
Molecular Weight793.22 g/mol
Exact Mass792.65
IUPAC Name(1S,2S,3R)-2-(hydroxymethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexan-1-ol
SMILESCC(C)=C1CC[C@@H](C)[C@@](C)(CO)[C@H]1O.CC(C)=C1CC[C@@H](C)[C@@](C)(CO)[C@H]1O.CC(C)=C1CC[C@@H](C)[C@@](C)(CO)[C@H]1O.CC(C)=C1CC[C@@H](C)[C@@](C)(CO)[C@H]1O
InChIInChI=1S/4C12H22O2/c4*1-8(2)10-6-5-9(3)12(4,7-13)11(10)14/h4*9,11,13-14H,5-7H2,1-4H3/t4*9-,11+,12-/m1111/s1
InChIKeyUGMKDTRZZDPZTC-JVCDXHKHSA-N
XLogP8.45
TPSA161.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.22
LogP ≤ 58.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-2-(hydroxymethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexan-1-ol?
The IUPAC name of (1S,2S,3R)-2-(hydroxymethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexan-1-ol (CID 139038734) is (1S,2S,3R)-2-(hydroxymethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexan-1-ol.
What is the SMILES notation for (1S,2S,3R)-2-(hydroxymethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexan-1-ol?
The canonical SMILES for (1S,2S,3R)-2-(hydroxymethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexan-1-ol is CC(C)=C1CC[C@@H](C)[C@@](C)(CO)[C@H]1O.CC(C)=C1CC[C@@H](C)[C@@](C)(CO)[C@H]1O.CC(C)=C1CC[C@@H](C)[C@@](C)(CO)[C@H]1O.CC(C)=C1CC[C@@H](C)[C@@](C)(CO)[C@H]1O.
What is the InChIKey of (1S,2S,3R)-2-(hydroxymethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexan-1-ol?
The InChIKey is UGMKDTRZZDPZTC-JVCDXHKHSA-N. The full InChI is InChI=1S/4C12H22O2/c4*1-8(2)10-6-5-9(3)12(4,7-13)11(10)14/h4*9,11,13-14H,5-7H2,1-4H3/t4*9-,11+,12-/m1111/s1.
What are the key properties of (1S,2S,3R)-2-(hydroxymethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexan-1-ol?
(1S,2S,3R)-2-(hydroxymethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexan-1-ol has a molecular weight of 793.22 g/mol, XLogP of 8.45, 4 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-2-(hydroxymethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexan-1-ol is sourced from PubChem (CID 139038734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).