(1S,3R,7S,8S,8aR)-8-[2-[(4R,6S)-2,2-dimethyl-6-propyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol

C23H38O3 — CID 59033091

IUPAC(1S,3R,7S,8S,8aR)-8-[2-[(4R,6S)-2,2-dimethyl-6-propyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol
SMILESCCC[C@H]1C[C@@H](CC[C@@H]2[C@@H]3C(=C[C@H](C)C[C@@H]3O)C=C[C@@H]2C)OC(C)(C)O1
InChIInChI=1S/C23H38O3/c1-6-7-18-14-19(26-23(4,5)25-18)10-11-20-16(3)8-9-17-12-15(2)13-21(24)22(17)20/h8-9,12,15-16,18-22,24H,6-7,10-11,13-14H2,1-5H3/t15-,16-,18-,19+,20-,21-,22-/m0/s1
InChIKeyJCFHWDUFUUMLGA-SOWWUCBVSA-N
MW362.55 g/mol
LogP5.24
Rot. Bonds5

About (1S,3R,7S,8S,8aR)-8-[2-[(4R,6S)-2,2-dimethyl-6-propyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol

(1S,3R,7S,8S,8aR)-8-[2-[(4R,6S)-2,2-dimethyl-6-propyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol (PubChem CID 59033091) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is (1S,3R,7S,8S,8aR)-8-[2-[(4R,6S)-2,2-dimethyl-6-propyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol.

Molecular Properties

Compound Name(1S,3R,7S,8S,8aR)-8-[2-[(4R,6S)-2,2-dimethyl-6-propyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol
PubChem CID59033091
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name(1S,3R,7S,8S,8aR)-8-[2-[(4R,6S)-2,2-dimethyl-6-propyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol
SMILESCCC[C@H]1C[C@@H](CC[C@@H]2[C@@H]3C(=C[C@H](C)C[C@@H]3O)C=C[C@@H]2C)OC(C)(C)O1
InChIInChI=1S/C23H38O3/c1-6-7-18-14-19(26-23(4,5)25-18)10-11-20-16(3)8-9-17-12-15(2)13-21(24)22(17)20/h8-9,12,15-16,18-22,24H,6-7,10-11,13-14H2,1-5H3/t15-,16-,18-,19+,20-,21-,22-/m0/s1
InChIKeyJCFHWDUFUUMLGA-SOWWUCBVSA-N
XLogP5.24
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,3R,7S,8S,8aR)-8-[2-[(4R,6S)-2,2-dimethyl-6-propyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol 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 (1S,3R,7S,8S,8aR)-8-[2-[(4R,6S)-2,2-dimethyl-6-propyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol?
The IUPAC name of (1S,3R,7S,8S,8aR)-8-[2-[(4R,6S)-2,2-dimethyl-6-propyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol (CID 59033091) is (1S,3R,7S,8S,8aR)-8-[2-[(4R,6S)-2,2-dimethyl-6-propyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol.
What is the SMILES notation for (1S,3R,7S,8S,8aR)-8-[2-[(4R,6S)-2,2-dimethyl-6-propyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol?
The canonical SMILES for (1S,3R,7S,8S,8aR)-8-[2-[(4R,6S)-2,2-dimethyl-6-propyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol is CCC[C@H]1C[C@@H](CC[C@@H]2[C@@H]3C(=C[C@H](C)C[C@@H]3O)C=C[C@@H]2C)OC(C)(C)O1.
What is the InChIKey of (1S,3R,7S,8S,8aR)-8-[2-[(4R,6S)-2,2-dimethyl-6-propyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol?
The InChIKey is JCFHWDUFUUMLGA-SOWWUCBVSA-N. The full InChI is InChI=1S/C23H38O3/c1-6-7-18-14-19(26-23(4,5)25-18)10-11-20-16(3)8-9-17-12-15(2)13-21(24)22(17)20/h8-9,12,15-16,18-22,24H,6-7,10-11,13-14H2,1-5H3/t15-,16-,18-,19+,20-,21-,22-/m0/s1.
What are the key properties of (1S,3R,7S,8S,8aR)-8-[2-[(4R,6S)-2,2-dimethyl-6-propyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol?
(1S,3R,7S,8S,8aR)-8-[2-[(4R,6S)-2,2-dimethyl-6-propyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol has a molecular weight of 362.55 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7S,8S,8aR)-8-[2-[(4R,6S)-2,2-dimethyl-6-propyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol is sourced from PubChem (CID 59033091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).