(3R,4aR,5S,8aR)-5-methoxy-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene

C16H28O — CID 91226098

IUPAC(3R,4aR,5S,8aR)-5-methoxy-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene
SMILESC=C(C)[C@@H]1CC[C@@]2(C)CCC[C@](C)(OC)[C@@H]2C1
InChIInChI=1S/C16H28O/c1-12(2)13-7-10-15(3)8-6-9-16(4,17-5)14(15)11-13/h13-14H,1,6-11H2,2-5H3/t13-,14-,15-,16+/m1/s1
InChIKeySGRUNWZTMUZTDU-FPCVCCKLSA-N
MW236.40 g/mol
LogP4.57
Rot. Bonds2

About (3R,4aR,5S,8aR)-5-methoxy-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene

(3R,4aR,5S,8aR)-5-methoxy-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene (PubChem CID 91226098) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is (3R,4aR,5S,8aR)-5-methoxy-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene.

Molecular Properties

Compound Name(3R,4aR,5S,8aR)-5-methoxy-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene
PubChem CID91226098
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name(3R,4aR,5S,8aR)-5-methoxy-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene
SMILESC=C(C)[C@@H]1CC[C@@]2(C)CCC[C@](C)(OC)[C@@H]2C1
InChIInChI=1S/C16H28O/c1-12(2)13-7-10-15(3)8-6-9-16(4,17-5)14(15)11-13/h13-14H,1,6-11H2,2-5H3/t13-,14-,15-,16+/m1/s1
InChIKeySGRUNWZTMUZTDU-FPCVCCKLSA-N
XLogP4.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R,4aR,5S,8aR)-5-methoxy-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene with MolForge

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Related Compounds

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Npc53720
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2-[(2S,4aS,8aR)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol
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Eudesm-11-en-4-ol
CID 6428380
beta-Dictyopterol
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(+)-Intermedeol
CID 15560333

Frequently Asked Questions

What is the IUPAC name of (3R,4aR,5S,8aR)-5-methoxy-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene?
The IUPAC name of (3R,4aR,5S,8aR)-5-methoxy-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene (CID 91226098) is (3R,4aR,5S,8aR)-5-methoxy-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene.
What is the SMILES notation for (3R,4aR,5S,8aR)-5-methoxy-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene?
The canonical SMILES for (3R,4aR,5S,8aR)-5-methoxy-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene is C=C(C)[C@@H]1CC[C@@]2(C)CCC[C@](C)(OC)[C@@H]2C1.
What is the InChIKey of (3R,4aR,5S,8aR)-5-methoxy-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene?
The InChIKey is SGRUNWZTMUZTDU-FPCVCCKLSA-N. The full InChI is InChI=1S/C16H28O/c1-12(2)13-7-10-15(3)8-6-9-16(4,17-5)14(15)11-13/h13-14H,1,6-11H2,2-5H3/t13-,14-,15-,16+/m1/s1.
What are the key properties of (3R,4aR,5S,8aR)-5-methoxy-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene?
(3R,4aR,5S,8aR)-5-methoxy-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene has a molecular weight of 236.40 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,5S,8aR)-5-methoxy-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene is sourced from PubChem (CID 91226098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).