(1R,4aR,6S,8aS)-1-(1,3-dioxolan-2-ylmethyl)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one

C17H28O4 — CID 127054592

IUPAC(1R,4aR,6S,8aS)-1-(1,3-dioxolan-2-ylmethyl)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@@H](CC3OCCO3)C(=O)CC[C@@H]12
InChIInChI=1S/C17H28O4/c1-16(2)13-5-4-12(18)11(10-15-20-8-9-21-15)17(13,3)7-6-14(16)19/h11,13-15,19H,4-10H2,1-3H3/t11-,13-,14-,17+/m0/s1
InChIKeyAOIYAQIMQDLZEB-PLNCSYRRSA-N
MW296.41 g/mol
LogP2.53
Rot. Bonds2

About (1R,4aR,6S,8aS)-1-(1,3-dioxolan-2-ylmethyl)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one

(1R,4aR,6S,8aS)-1-(1,3-dioxolan-2-ylmethyl)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one (PubChem CID 127054592) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is (1R,4aR,6S,8aS)-1-(1,3-dioxolan-2-ylmethyl)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(1R,4aR,6S,8aS)-1-(1,3-dioxolan-2-ylmethyl)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
PubChem CID127054592
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name(1R,4aR,6S,8aS)-1-(1,3-dioxolan-2-ylmethyl)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@@H](CC3OCCO3)C(=O)CC[C@@H]12
InChIInChI=1S/C17H28O4/c1-16(2)13-5-4-12(18)11(10-15-20-8-9-21-15)17(13,3)7-6-14(16)19/h11,13-15,19H,4-10H2,1-3H3/t11-,13-,14-,17+/m0/s1
InChIKeyAOIYAQIMQDLZEB-PLNCSYRRSA-N
XLogP2.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,4aR,6S,8aS)-1-(1,3-dioxolan-2-ylmethyl)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-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 (1R,4aR,6S,8aS)-1-(1,3-dioxolan-2-ylmethyl)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one?
The IUPAC name of (1R,4aR,6S,8aS)-1-(1,3-dioxolan-2-ylmethyl)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one (CID 127054592) is (1R,4aR,6S,8aS)-1-(1,3-dioxolan-2-ylmethyl)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for (1R,4aR,6S,8aS)-1-(1,3-dioxolan-2-ylmethyl)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for (1R,4aR,6S,8aS)-1-(1,3-dioxolan-2-ylmethyl)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one is CC1(C)[C@@H](O)CC[C@]2(C)[C@@H](CC3OCCO3)C(=O)CC[C@@H]12.
What is the InChIKey of (1R,4aR,6S,8aS)-1-(1,3-dioxolan-2-ylmethyl)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one?
The InChIKey is AOIYAQIMQDLZEB-PLNCSYRRSA-N. The full InChI is InChI=1S/C17H28O4/c1-16(2)13-5-4-12(18)11(10-15-20-8-9-21-15)17(13,3)7-6-14(16)19/h11,13-15,19H,4-10H2,1-3H3/t11-,13-,14-,17+/m0/s1.
What are the key properties of (1R,4aR,6S,8aS)-1-(1,3-dioxolan-2-ylmethyl)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one?
(1R,4aR,6S,8aS)-1-(1,3-dioxolan-2-ylmethyl)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one has a molecular weight of 296.41 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,6S,8aS)-1-(1,3-dioxolan-2-ylmethyl)-6-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 127054592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).