[(3R,3aS,6aR,7S,10aR,10bR)-9-(hydroxymethyl)-3a-methyl-6-methylidene-3-propan-2-yl-1,2,3,4,5,6a,7,8,10a,10b-decahydrobenzo[e]azulen-7-yl] acetate

C22H34O3 — CID 163116122

IUPAC[(3R,3aS,6aR,7S,10aR,10bR)-9-(hydroxymethyl)-3a-methyl-6-methylidene-3-propan-2-yl-1,2,3,4,5,6a,7,8,10a,10b-decahydrobenzo[e]azulen-7-yl] acetate
SMILESC=C1CC[C@@]2(C)[C@@H](C(C)C)CC[C@@H]2[C@H]2C=C(CO)C[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C22H34O3/c1-13(2)18-6-7-19-17-10-16(12-23)11-20(25-15(4)24)21(17)14(3)8-9-22(18,19)5/h10,13,17-21,23H,3,6-9,11-12H2,1-2,4-5H3/t17-,18-,19-,20+,21+,22+/m1/s1
InChIKeyZDZOSEOBJNWVFT-UQOPEDAQSA-N
MW346.51 g/mol
LogP4.51
Rot. Bonds3

About [(3R,3aS,6aR,7S,10aR,10bR)-9-(hydroxymethyl)-3a-methyl-6-methylidene-3-propan-2-yl-1,2,3,4,5,6a,7,8,10a,10b-decahydrobenzo[e]azulen-7-yl] acetate

[(3R,3aS,6aR,7S,10aR,10bR)-9-(hydroxymethyl)-3a-methyl-6-methylidene-3-propan-2-yl-1,2,3,4,5,6a,7,8,10a,10b-decahydrobenzo[e]azulen-7-yl] acetate (PubChem CID 163116122) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is [(3R,3aS,6aR,7S,10aR,10bR)-9-(hydroxymethyl)-3a-methyl-6-methylidene-3-propan-2-yl-1,2,3,4,5,6a,7,8,10a,10b-decahydrobenzo[e]azulen-7-yl] acetate.

Molecular Properties

Compound Name[(3R,3aS,6aR,7S,10aR,10bR)-9-(hydroxymethyl)-3a-methyl-6-methylidene-3-propan-2-yl-1,2,3,4,5,6a,7,8,10a,10b-decahydrobenzo[e]azulen-7-yl] acetate
PubChem CID163116122
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name[(3R,3aS,6aR,7S,10aR,10bR)-9-(hydroxymethyl)-3a-methyl-6-methylidene-3-propan-2-yl-1,2,3,4,5,6a,7,8,10a,10b-decahydrobenzo[e]azulen-7-yl] acetate
SMILESC=C1CC[C@@]2(C)[C@@H](C(C)C)CC[C@@H]2[C@H]2C=C(CO)C[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C22H34O3/c1-13(2)18-6-7-19-17-10-16(12-23)11-20(25-15(4)24)21(17)14(3)8-9-22(18,19)5/h10,13,17-21,23H,3,6-9,11-12H2,1-2,4-5H3/t17-,18-,19-,20+,21+,22+/m1/s1
InChIKeyZDZOSEOBJNWVFT-UQOPEDAQSA-N
XLogP4.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3R,3aS,6aR,7S,10aR,10bR)-9-(hydroxymethyl)-3a-methyl-6-methylidene-3-propan-2-yl-1,2,3,4,5,6a,7,8,10a,10b-decahydrobenzo[e]azulen-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,6aR,7S,10aR,10bR)-9-(hydroxymethyl)-3a-methyl-6-methylidene-3-propan-2-yl-1,2,3,4,5,6a,7,8,10a,10b-decahydrobenzo[e]azulen-7-yl] acetate?
The IUPAC name of [(3R,3aS,6aR,7S,10aR,10bR)-9-(hydroxymethyl)-3a-methyl-6-methylidene-3-propan-2-yl-1,2,3,4,5,6a,7,8,10a,10b-decahydrobenzo[e]azulen-7-yl] acetate (CID 163116122) is [(3R,3aS,6aR,7S,10aR,10bR)-9-(hydroxymethyl)-3a-methyl-6-methylidene-3-propan-2-yl-1,2,3,4,5,6a,7,8,10a,10b-decahydrobenzo[e]azulen-7-yl] acetate.
What is the SMILES notation for [(3R,3aS,6aR,7S,10aR,10bR)-9-(hydroxymethyl)-3a-methyl-6-methylidene-3-propan-2-yl-1,2,3,4,5,6a,7,8,10a,10b-decahydrobenzo[e]azulen-7-yl] acetate?
The canonical SMILES for [(3R,3aS,6aR,7S,10aR,10bR)-9-(hydroxymethyl)-3a-methyl-6-methylidene-3-propan-2-yl-1,2,3,4,5,6a,7,8,10a,10b-decahydrobenzo[e]azulen-7-yl] acetate is C=C1CC[C@@]2(C)[C@@H](C(C)C)CC[C@@H]2[C@H]2C=C(CO)C[C@H](OC(C)=O)[C@@H]12.
What is the InChIKey of [(3R,3aS,6aR,7S,10aR,10bR)-9-(hydroxymethyl)-3a-methyl-6-methylidene-3-propan-2-yl-1,2,3,4,5,6a,7,8,10a,10b-decahydrobenzo[e]azulen-7-yl] acetate?
The InChIKey is ZDZOSEOBJNWVFT-UQOPEDAQSA-N. The full InChI is InChI=1S/C22H34O3/c1-13(2)18-6-7-19-17-10-16(12-23)11-20(25-15(4)24)21(17)14(3)8-9-22(18,19)5/h10,13,17-21,23H,3,6-9,11-12H2,1-2,4-5H3/t17-,18-,19-,20+,21+,22+/m1/s1.
What are the key properties of [(3R,3aS,6aR,7S,10aR,10bR)-9-(hydroxymethyl)-3a-methyl-6-methylidene-3-propan-2-yl-1,2,3,4,5,6a,7,8,10a,10b-decahydrobenzo[e]azulen-7-yl] acetate?
[(3R,3aS,6aR,7S,10aR,10bR)-9-(hydroxymethyl)-3a-methyl-6-methylidene-3-propan-2-yl-1,2,3,4,5,6a,7,8,10a,10b-decahydrobenzo[e]azulen-7-yl] acetate has a molecular weight of 346.51 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,6aR,7S,10aR,10bR)-9-(hydroxymethyl)-3a-methyl-6-methylidene-3-propan-2-yl-1,2,3,4,5,6a,7,8,10a,10b-decahydrobenzo[e]azulen-7-yl] acetate is sourced from PubChem (CID 163116122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).