(1S,4S,4aS,5S,6R,7S,8aR)-6-but-2-en-2-yl-5-(hydroxymethyl)-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ol

C17H30O2 — CID 123549203

IUPAC(1S,4S,4aS,5S,6R,7S,8aR)-6-but-2-en-2-yl-5-(hydroxymethyl)-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ol
SMILESCC=C(C)[C@H]1[C@@H](CO)[C@H]2[C@@H](C[C@@H]1C)[C@@H](O)CC[C@@H]2C
InChIInChI=1S/C17H30O2/c1-5-10(2)16-12(4)8-13-15(19)7-6-11(3)17(13)14(16)9-18/h5,11-19H,6-9H2,1-4H3/t11-,12-,13-,14+,15-,16+,17+/m0/s1
InChIKeyIZNOUGBCJMRVQC-HZLIJHQHSA-N
MW266.42 g/mol
LogP3.24
Rot. Bonds2

About (1S,4S,4aS,5S,6R,7S,8aR)-6-but-2-en-2-yl-5-(hydroxymethyl)-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ol

(1S,4S,4aS,5S,6R,7S,8aR)-6-but-2-en-2-yl-5-(hydroxymethyl)-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ol (PubChem CID 123549203) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is (1S,4S,4aS,5S,6R,7S,8aR)-6-but-2-en-2-yl-5-(hydroxymethyl)-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ol.

Molecular Properties

Compound Name(1S,4S,4aS,5S,6R,7S,8aR)-6-but-2-en-2-yl-5-(hydroxymethyl)-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ol
PubChem CID123549203
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name(1S,4S,4aS,5S,6R,7S,8aR)-6-but-2-en-2-yl-5-(hydroxymethyl)-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ol
SMILESCC=C(C)[C@H]1[C@@H](CO)[C@H]2[C@@H](C[C@@H]1C)[C@@H](O)CC[C@@H]2C
InChIInChI=1S/C17H30O2/c1-5-10(2)16-12(4)8-13-15(19)7-6-11(3)17(13)14(16)9-18/h5,11-19H,6-9H2,1-4H3/t11-,12-,13-,14+,15-,16+,17+/m0/s1
InChIKeyIZNOUGBCJMRVQC-HZLIJHQHSA-N
XLogP3.24
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4S,4aS,5S,6R,7S,8aR)-6-but-2-en-2-yl-5-(hydroxymethyl)-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,4aS,5S,6R,7S,8aR)-6-but-2-en-2-yl-5-(hydroxymethyl)-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ol?
The IUPAC name of (1S,4S,4aS,5S,6R,7S,8aR)-6-but-2-en-2-yl-5-(hydroxymethyl)-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ol (CID 123549203) is (1S,4S,4aS,5S,6R,7S,8aR)-6-but-2-en-2-yl-5-(hydroxymethyl)-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ol.
What is the SMILES notation for (1S,4S,4aS,5S,6R,7S,8aR)-6-but-2-en-2-yl-5-(hydroxymethyl)-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ol?
The canonical SMILES for (1S,4S,4aS,5S,6R,7S,8aR)-6-but-2-en-2-yl-5-(hydroxymethyl)-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ol is CC=C(C)[C@H]1[C@@H](CO)[C@H]2[C@@H](C[C@@H]1C)[C@@H](O)CC[C@@H]2C.
What is the InChIKey of (1S,4S,4aS,5S,6R,7S,8aR)-6-but-2-en-2-yl-5-(hydroxymethyl)-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ol?
The InChIKey is IZNOUGBCJMRVQC-HZLIJHQHSA-N. The full InChI is InChI=1S/C17H30O2/c1-5-10(2)16-12(4)8-13-15(19)7-6-11(3)17(13)14(16)9-18/h5,11-19H,6-9H2,1-4H3/t11-,12-,13-,14+,15-,16+,17+/m0/s1.
What are the key properties of (1S,4S,4aS,5S,6R,7S,8aR)-6-but-2-en-2-yl-5-(hydroxymethyl)-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ol?
(1S,4S,4aS,5S,6R,7S,8aR)-6-but-2-en-2-yl-5-(hydroxymethyl)-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ol has a molecular weight of 266.42 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,4aS,5S,6R,7S,8aR)-6-but-2-en-2-yl-5-(hydroxymethyl)-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ol is sourced from PubChem (CID 123549203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).