(1R,2R,4aS,5R,8aR)-5-(2-hydroxyethyl)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol

C16H28O3 — CID 163029876

IUPAC(1R,2R,4aS,5R,8aR)-5-(2-hydroxyethyl)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
SMILESC=C1CC[C@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CCO
InChIInChI=1S/C16H28O3/c1-11-4-5-13-15(2,12(11)7-9-17)8-6-14(19)16(13,3)10-18/h12-14,17-19H,1,4-10H2,2-3H3/t12-,13-,14-,15+,16+/m1/s1
InChIKeyKUHBMRBRAQRCNT-SUJAAXHWSA-N
MW268.40 g/mol
LogP2.11
Rot. Bonds3

About (1R,2R,4aS,5R,8aR)-5-(2-hydroxyethyl)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol

(1R,2R,4aS,5R,8aR)-5-(2-hydroxyethyl)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol (PubChem CID 163029876) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (1R,2R,4aS,5R,8aR)-5-(2-hydroxyethyl)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol.

Molecular Properties

Compound Name(1R,2R,4aS,5R,8aR)-5-(2-hydroxyethyl)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
PubChem CID163029876
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(1R,2R,4aS,5R,8aR)-5-(2-hydroxyethyl)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
SMILESC=C1CC[C@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CCO
InChIInChI=1S/C16H28O3/c1-11-4-5-13-15(2,12(11)7-9-17)8-6-14(19)16(13,3)10-18/h12-14,17-19H,1,4-10H2,2-3H3/t12-,13-,14-,15+,16+/m1/s1
InChIKeyKUHBMRBRAQRCNT-SUJAAXHWSA-N
XLogP2.11
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,4aS,5R,8aR)-5-(2-hydroxyethyl)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aS,5R,8aR)-5-(2-hydroxyethyl)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?
The IUPAC name of (1R,2R,4aS,5R,8aR)-5-(2-hydroxyethyl)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol (CID 163029876) is (1R,2R,4aS,5R,8aR)-5-(2-hydroxyethyl)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol.
What is the SMILES notation for (1R,2R,4aS,5R,8aR)-5-(2-hydroxyethyl)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?
The canonical SMILES for (1R,2R,4aS,5R,8aR)-5-(2-hydroxyethyl)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol is C=C1CC[C@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CCO.
What is the InChIKey of (1R,2R,4aS,5R,8aR)-5-(2-hydroxyethyl)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?
The InChIKey is KUHBMRBRAQRCNT-SUJAAXHWSA-N. The full InChI is InChI=1S/C16H28O3/c1-11-4-5-13-15(2,12(11)7-9-17)8-6-14(19)16(13,3)10-18/h12-14,17-19H,1,4-10H2,2-3H3/t12-,13-,14-,15+,16+/m1/s1.
What are the key properties of (1R,2R,4aS,5R,8aR)-5-(2-hydroxyethyl)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?
(1R,2R,4aS,5R,8aR)-5-(2-hydroxyethyl)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol has a molecular weight of 268.40 g/mol, XLogP of 2.11, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4aS,5R,8aR)-5-(2-hydroxyethyl)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol is sourced from PubChem (CID 163029876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).