(6S,8aS)-5,5,8a-trimethyl-6-phenylmethoxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one

C20H28O2 — CID 154722961

IUPAC(6S,8aS)-5,5,8a-trimethyl-6-phenylmethoxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESCC1(C)C2CCCC(=O)[C@@]2(C)CC[C@@H]1OCc1ccccc1
InChIInChI=1S/C20H28O2/c1-19(2)16-10-7-11-17(21)20(16,3)13-12-18(19)22-14-15-8-5-4-6-9-15/h4-6,8-9,16,18H,7,10-14H2,1-3H3/t16?,18-,20-/m0/s1
InChIKeyYSISSTFNMGEALA-WNPSOCMYSA-N
MW300.44 g/mol
LogP4.77
Rot. Bonds3

About (6S,8aS)-5,5,8a-trimethyl-6-phenylmethoxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one

(6S,8aS)-5,5,8a-trimethyl-6-phenylmethoxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one (PubChem CID 154722961) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (6S,8aS)-5,5,8a-trimethyl-6-phenylmethoxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(6S,8aS)-5,5,8a-trimethyl-6-phenylmethoxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
PubChem CID154722961
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(6S,8aS)-5,5,8a-trimethyl-6-phenylmethoxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESCC1(C)C2CCCC(=O)[C@@]2(C)CC[C@@H]1OCc1ccccc1
InChIInChI=1S/C20H28O2/c1-19(2)16-10-7-11-17(21)20(16,3)13-12-18(19)22-14-15-8-5-4-6-9-15/h4-6,8-9,16,18H,7,10-14H2,1-3H3/t16?,18-,20-/m0/s1
InChIKeyYSISSTFNMGEALA-WNPSOCMYSA-N
XLogP4.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6S,8aS)-5,5,8a-trimethyl-6-phenylmethoxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one?
The IUPAC name of (6S,8aS)-5,5,8a-trimethyl-6-phenylmethoxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one (CID 154722961) is (6S,8aS)-5,5,8a-trimethyl-6-phenylmethoxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one.
What is the SMILES notation for (6S,8aS)-5,5,8a-trimethyl-6-phenylmethoxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one?
The canonical SMILES for (6S,8aS)-5,5,8a-trimethyl-6-phenylmethoxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one is CC1(C)C2CCCC(=O)[C@@]2(C)CC[C@@H]1OCc1ccccc1.
What is the InChIKey of (6S,8aS)-5,5,8a-trimethyl-6-phenylmethoxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one?
The InChIKey is YSISSTFNMGEALA-WNPSOCMYSA-N. The full InChI is InChI=1S/C20H28O2/c1-19(2)16-10-7-11-17(21)20(16,3)13-12-18(19)22-14-15-8-5-4-6-9-15/h4-6,8-9,16,18H,7,10-14H2,1-3H3/t16?,18-,20-/m0/s1.
What are the key properties of (6S,8aS)-5,5,8a-trimethyl-6-phenylmethoxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one?
(6S,8aS)-5,5,8a-trimethyl-6-phenylmethoxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one has a molecular weight of 300.44 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8aS)-5,5,8a-trimethyl-6-phenylmethoxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one is sourced from PubChem (CID 154722961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).