[(1R,3aR,4E,6R,9R,12aS)-6-hydroxy-6-methyl-10-methylidene-1-propan-2-yl-1,2,3,3a,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-9-yl] acetate

C21H34O3 — CID 46231445

IUPAC[(1R,3aR,4E,6R,9R,12aS)-6-hydroxy-6-methyl-10-methylidene-1-propan-2-yl-1,2,3,3a,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-9-yl] acetate
SMILESC=C1CC[C@H]2[C@@H](C(C)C)CC[C@@H]2/C=C/[C@](C)(O)CC[C@H]1OC(C)=O
InChIInChI=1S/C21H34O3/c1-14(2)18-9-7-17-10-12-21(5,23)13-11-20(24-16(4)22)15(3)6-8-19(17)18/h10,12,14,17-20,23H,3,6-9,11,13H2,1-2,4-5H3/b12-10+/t17-,18-,19-,20-,21+/m1/s1
InChIKeyXBAFJMNDOVYNFK-QHFNRRHCSA-N
MW334.50 g/mol
LogP4.65
Rot. Bonds2

About [(1R,3aR,4E,6R,9R,12aS)-6-hydroxy-6-methyl-10-methylidene-1-propan-2-yl-1,2,3,3a,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-9-yl] acetate

[(1R,3aR,4E,6R,9R,12aS)-6-hydroxy-6-methyl-10-methylidene-1-propan-2-yl-1,2,3,3a,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-9-yl] acetate (PubChem CID 46231445) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is [(1R,3aR,4E,6R,9R,12aS)-6-hydroxy-6-methyl-10-methylidene-1-propan-2-yl-1,2,3,3a,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-9-yl] acetate.

Molecular Properties

Compound Name[(1R,3aR,4E,6R,9R,12aS)-6-hydroxy-6-methyl-10-methylidene-1-propan-2-yl-1,2,3,3a,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-9-yl] acetate
PubChem CID46231445
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name[(1R,3aR,4E,6R,9R,12aS)-6-hydroxy-6-methyl-10-methylidene-1-propan-2-yl-1,2,3,3a,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-9-yl] acetate
SMILESC=C1CC[C@H]2[C@@H](C(C)C)CC[C@@H]2/C=C/[C@](C)(O)CC[C@H]1OC(C)=O
InChIInChI=1S/C21H34O3/c1-14(2)18-9-7-17-10-12-21(5,23)13-11-20(24-16(4)22)15(3)6-8-19(17)18/h10,12,14,17-20,23H,3,6-9,11,13H2,1-2,4-5H3/b12-10+/t17-,18-,19-,20-,21+/m1/s1
InChIKeyXBAFJMNDOVYNFK-QHFNRRHCSA-N
XLogP4.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,3aR,4E,6R,9R,12aS)-6-hydroxy-6-methyl-10-methylidene-1-propan-2-yl-1,2,3,3a,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-9-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,4E,6R,9R,12aS)-6-hydroxy-6-methyl-10-methylidene-1-propan-2-yl-1,2,3,3a,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-9-yl] acetate?
The IUPAC name of [(1R,3aR,4E,6R,9R,12aS)-6-hydroxy-6-methyl-10-methylidene-1-propan-2-yl-1,2,3,3a,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-9-yl] acetate (CID 46231445) is [(1R,3aR,4E,6R,9R,12aS)-6-hydroxy-6-methyl-10-methylidene-1-propan-2-yl-1,2,3,3a,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-9-yl] acetate.
What is the SMILES notation for [(1R,3aR,4E,6R,9R,12aS)-6-hydroxy-6-methyl-10-methylidene-1-propan-2-yl-1,2,3,3a,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-9-yl] acetate?
The canonical SMILES for [(1R,3aR,4E,6R,9R,12aS)-6-hydroxy-6-methyl-10-methylidene-1-propan-2-yl-1,2,3,3a,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-9-yl] acetate is C=C1CC[C@H]2[C@@H](C(C)C)CC[C@@H]2/C=C/[C@](C)(O)CC[C@H]1OC(C)=O.
What is the InChIKey of [(1R,3aR,4E,6R,9R,12aS)-6-hydroxy-6-methyl-10-methylidene-1-propan-2-yl-1,2,3,3a,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-9-yl] acetate?
The InChIKey is XBAFJMNDOVYNFK-QHFNRRHCSA-N. The full InChI is InChI=1S/C21H34O3/c1-14(2)18-9-7-17-10-12-21(5,23)13-11-20(24-16(4)22)15(3)6-8-19(17)18/h10,12,14,17-20,23H,3,6-9,11,13H2,1-2,4-5H3/b12-10+/t17-,18-,19-,20-,21+/m1/s1.
What are the key properties of [(1R,3aR,4E,6R,9R,12aS)-6-hydroxy-6-methyl-10-methylidene-1-propan-2-yl-1,2,3,3a,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-9-yl] acetate?
[(1R,3aR,4E,6R,9R,12aS)-6-hydroxy-6-methyl-10-methylidene-1-propan-2-yl-1,2,3,3a,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-9-yl] acetate has a molecular weight of 334.50 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,4E,6R,9R,12aS)-6-hydroxy-6-methyl-10-methylidene-1-propan-2-yl-1,2,3,3a,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-9-yl] acetate is sourced from PubChem (CID 46231445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).