1-[(1R,4R,4aS,6S,8aS)-4-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-4H-naphthalen-1-yl]-3-hydroxypropan-1-one

C16H26O3 — CID 146682790

IUPAC1-[(1R,4R,4aS,6S,8aS)-4-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-4H-naphthalen-1-yl]-3-hydroxypropan-1-one
SMILESCC1=C[C@H](O)[C@H]2C[C@@H](C)CC[C@@H]2[C@@]1(C)C(=O)CCO
InChIInChI=1S/C16H26O3/c1-10-4-5-13-12(8-10)14(18)9-11(2)16(13,3)15(19)6-7-17/h9-10,12-14,17-18H,4-8H2,1-3H3/t10-,12-,13-,14-,16-/m0/s1
InChIKeyQOTPZDXCMPNKJZ-XZHFZGJDSA-N
MW266.38 g/mol
LogP2.32
Rot. Bonds3

About 1-[(1R,4R,4aS,6S,8aS)-4-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-4H-naphthalen-1-yl]-3-hydroxypropan-1-one

1-[(1R,4R,4aS,6S,8aS)-4-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-4H-naphthalen-1-yl]-3-hydroxypropan-1-one (PubChem CID 146682790) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 1-[(1R,4R,4aS,6S,8aS)-4-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-4H-naphthalen-1-yl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[(1R,4R,4aS,6S,8aS)-4-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-4H-naphthalen-1-yl]-3-hydroxypropan-1-one
PubChem CID146682790
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name1-[(1R,4R,4aS,6S,8aS)-4-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-4H-naphthalen-1-yl]-3-hydroxypropan-1-one
SMILESCC1=C[C@H](O)[C@H]2C[C@@H](C)CC[C@@H]2[C@@]1(C)C(=O)CCO
InChIInChI=1S/C16H26O3/c1-10-4-5-13-12(8-10)14(18)9-11(2)16(13,3)15(19)6-7-17/h9-10,12-14,17-18H,4-8H2,1-3H3/t10-,12-,13-,14-,16-/m0/s1
InChIKeyQOTPZDXCMPNKJZ-XZHFZGJDSA-N
XLogP2.32
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1R,4R,4aS,6S,8aS)-4-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-4H-naphthalen-1-yl]-3-hydroxypropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4R,4aS,6S,8aS)-4-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-4H-naphthalen-1-yl]-3-hydroxypropan-1-one?
The IUPAC name of 1-[(1R,4R,4aS,6S,8aS)-4-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-4H-naphthalen-1-yl]-3-hydroxypropan-1-one (CID 146682790) is 1-[(1R,4R,4aS,6S,8aS)-4-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-4H-naphthalen-1-yl]-3-hydroxypropan-1-one.
What is the SMILES notation for 1-[(1R,4R,4aS,6S,8aS)-4-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-4H-naphthalen-1-yl]-3-hydroxypropan-1-one?
The canonical SMILES for 1-[(1R,4R,4aS,6S,8aS)-4-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-4H-naphthalen-1-yl]-3-hydroxypropan-1-one is CC1=C[C@H](O)[C@H]2C[C@@H](C)CC[C@@H]2[C@@]1(C)C(=O)CCO.
What is the InChIKey of 1-[(1R,4R,4aS,6S,8aS)-4-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-4H-naphthalen-1-yl]-3-hydroxypropan-1-one?
The InChIKey is QOTPZDXCMPNKJZ-XZHFZGJDSA-N. The full InChI is InChI=1S/C16H26O3/c1-10-4-5-13-12(8-10)14(18)9-11(2)16(13,3)15(19)6-7-17/h9-10,12-14,17-18H,4-8H2,1-3H3/t10-,12-,13-,14-,16-/m0/s1.
What are the key properties of 1-[(1R,4R,4aS,6S,8aS)-4-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-4H-naphthalen-1-yl]-3-hydroxypropan-1-one?
1-[(1R,4R,4aS,6S,8aS)-4-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-4H-naphthalen-1-yl]-3-hydroxypropan-1-one has a molecular weight of 266.38 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4R,4aS,6S,8aS)-4-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-4H-naphthalen-1-yl]-3-hydroxypropan-1-one is sourced from PubChem (CID 146682790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).