(1R,3aR,7aR)-7a-methyl-1-[5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pent-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

C21H36O3 — CID 57016307

IUPAC(1R,3aR,7aR)-7a-methyl-1-[5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pent-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESCC(C=CC[C@@]1(C)COC(C)(C)O1)[C@H]1CC[C@H]2C(O)CCC[C@]12C
InChIInChI=1S/C21H36O3/c1-15(8-6-12-20(4)14-23-19(2,3)24-20)16-10-11-17-18(22)9-7-13-21(16,17)5/h6,8,15-18,22H,7,9-14H2,1-5H3/t15?,16-,17+,18?,20+,21-/m1/s1
InChIKeySGSFFHVOWWGNOJ-YTGSGFBOSA-N
MW336.52 g/mol
LogP4.69
Rot. Bonds4

About (1R,3aR,7aR)-7a-methyl-1-[5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pent-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

(1R,3aR,7aR)-7a-methyl-1-[5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pent-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (PubChem CID 57016307) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is (1R,3aR,7aR)-7a-methyl-1-[5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pent-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

Molecular Properties

Compound Name(1R,3aR,7aR)-7a-methyl-1-[5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pent-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
PubChem CID57016307
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name(1R,3aR,7aR)-7a-methyl-1-[5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pent-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESCC(C=CC[C@@]1(C)COC(C)(C)O1)[C@H]1CC[C@H]2C(O)CCC[C@]12C
InChIInChI=1S/C21H36O3/c1-15(8-6-12-20(4)14-23-19(2,3)24-20)16-10-11-17-18(22)9-7-13-21(16,17)5/h6,8,15-18,22H,7,9-14H2,1-5H3/t15?,16-,17+,18?,20+,21-/m1/s1
InChIKeySGSFFHVOWWGNOJ-YTGSGFBOSA-N
XLogP4.69
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3aR,7aR)-7a-methyl-1-[5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pent-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aR)-7a-methyl-1-[5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pent-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The IUPAC name of (1R,3aR,7aR)-7a-methyl-1-[5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pent-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (CID 57016307) is (1R,3aR,7aR)-7a-methyl-1-[5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pent-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.
What is the SMILES notation for (1R,3aR,7aR)-7a-methyl-1-[5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pent-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The canonical SMILES for (1R,3aR,7aR)-7a-methyl-1-[5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pent-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is CC(C=CC[C@@]1(C)COC(C)(C)O1)[C@H]1CC[C@H]2C(O)CCC[C@]12C.
What is the InChIKey of (1R,3aR,7aR)-7a-methyl-1-[5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pent-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The InChIKey is SGSFFHVOWWGNOJ-YTGSGFBOSA-N. The full InChI is InChI=1S/C21H36O3/c1-15(8-6-12-20(4)14-23-19(2,3)24-20)16-10-11-17-18(22)9-7-13-21(16,17)5/h6,8,15-18,22H,7,9-14H2,1-5H3/t15?,16-,17+,18?,20+,21-/m1/s1.
What are the key properties of (1R,3aR,7aR)-7a-methyl-1-[5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pent-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
(1R,3aR,7aR)-7a-methyl-1-[5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pent-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol has a molecular weight of 336.52 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aR)-7a-methyl-1-[5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pent-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is sourced from PubChem (CID 57016307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).