(3S,4S,8aR)-3-methoxy-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene

C16H26O — CID 91747504

IUPAC(3S,4S,8aR)-3-methoxy-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
SMILESC=C(C)C1=CC2[C@H](C)[C@@H](OC)CC[C@@]2(C)CC1
InChIInChI=1S/C16H26O/c1-11(2)13-6-8-16(4)9-7-15(17-5)12(3)14(16)10-13/h10,12,14-15H,1,6-9H2,2-5H3/t12-,14?,15-,16+/m0/s1
InChIKeyBZESABUEMVPDAR-WWTUQBGBSA-N
MW234.38 g/mol
LogP4.35
Rot. Bonds2

About (3S,4S,8aR)-3-methoxy-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene

(3S,4S,8aR)-3-methoxy-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene (PubChem CID 91747504) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is (3S,4S,8aR)-3-methoxy-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene.

Molecular Properties

Compound Name(3S,4S,8aR)-3-methoxy-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
PubChem CID91747504
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name(3S,4S,8aR)-3-methoxy-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
SMILESC=C(C)C1=CC2[C@H](C)[C@@H](OC)CC[C@@]2(C)CC1
InChIInChI=1S/C16H26O/c1-11(2)13-6-8-16(4)9-7-15(17-5)12(3)14(16)10-13/h10,12,14-15H,1,6-9H2,2-5H3/t12-,14?,15-,16+/m0/s1
InChIKeyBZESABUEMVPDAR-WWTUQBGBSA-N
XLogP4.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,8aR)-3-methoxy-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene?
The IUPAC name of (3S,4S,8aR)-3-methoxy-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene (CID 91747504) is (3S,4S,8aR)-3-methoxy-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene.
What is the SMILES notation for (3S,4S,8aR)-3-methoxy-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene?
The canonical SMILES for (3S,4S,8aR)-3-methoxy-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene is C=C(C)C1=CC2[C@H](C)[C@@H](OC)CC[C@@]2(C)CC1.
What is the InChIKey of (3S,4S,8aR)-3-methoxy-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene?
The InChIKey is BZESABUEMVPDAR-WWTUQBGBSA-N. The full InChI is InChI=1S/C16H26O/c1-11(2)13-6-8-16(4)9-7-15(17-5)12(3)14(16)10-13/h10,12,14-15H,1,6-9H2,2-5H3/t12-,14?,15-,16+/m0/s1.
What are the key properties of (3S,4S,8aR)-3-methoxy-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene?
(3S,4S,8aR)-3-methoxy-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene has a molecular weight of 234.38 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,8aR)-3-methoxy-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene is sourced from PubChem (CID 91747504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).