[(3S,4aR,6aS,11aR,11bS)-3-hydroxy-4,4,6a,9,11b-pentamethyl-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalen-6-yl] acetate

C22H36O3 — CID 102307043

IUPAC[(3S,4aR,6aS,11aR,11bS)-3-hydroxy-4,4,6a,9,11b-pentamethyl-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalen-6-yl] acetate
SMILESCC(=O)OC1C[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]2CCC(C)=CC[C@]12C
InChIInChI=1S/C22H36O3/c1-14-7-8-16-21(5)12-10-18(24)20(3,4)17(21)13-19(25-15(2)23)22(16,6)11-9-14/h9,16-19,24H,7-8,10-13H2,1-6H3/t16-,17+,18+,19?,21-,22+/m1/s1
InChIKeyMLMQUFIOETWOFA-HZRQOBQMSA-N
MW348.53 g/mol
LogP4.88
Rot. Bonds1

About [(3S,4aR,6aS,11aR,11bS)-3-hydroxy-4,4,6a,9,11b-pentamethyl-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalen-6-yl] acetate

[(3S,4aR,6aS,11aR,11bS)-3-hydroxy-4,4,6a,9,11b-pentamethyl-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalen-6-yl] acetate (PubChem CID 102307043) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is [(3S,4aR,6aS,11aR,11bS)-3-hydroxy-4,4,6a,9,11b-pentamethyl-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalen-6-yl] acetate.

Molecular Properties

Compound Name[(3S,4aR,6aS,11aR,11bS)-3-hydroxy-4,4,6a,9,11b-pentamethyl-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalen-6-yl] acetate
PubChem CID102307043
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name[(3S,4aR,6aS,11aR,11bS)-3-hydroxy-4,4,6a,9,11b-pentamethyl-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalen-6-yl] acetate
SMILESCC(=O)OC1C[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]2CCC(C)=CC[C@]12C
InChIInChI=1S/C22H36O3/c1-14-7-8-16-21(5)12-10-18(24)20(3,4)17(21)13-19(25-15(2)23)22(16,6)11-9-14/h9,16-19,24H,7-8,10-13H2,1-6H3/t16-,17+,18+,19?,21-,22+/m1/s1
InChIKeyMLMQUFIOETWOFA-HZRQOBQMSA-N
XLogP4.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S,4aR,6aS,11aR,11bS)-3-hydroxy-4,4,6a,9,11b-pentamethyl-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalen-6-yl] acetate with MolForge

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Related Compounds

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[(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(2S,3R,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of [(3S,4aR,6aS,11aR,11bS)-3-hydroxy-4,4,6a,9,11b-pentamethyl-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalen-6-yl] acetate?
The IUPAC name of [(3S,4aR,6aS,11aR,11bS)-3-hydroxy-4,4,6a,9,11b-pentamethyl-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalen-6-yl] acetate (CID 102307043) is [(3S,4aR,6aS,11aR,11bS)-3-hydroxy-4,4,6a,9,11b-pentamethyl-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalen-6-yl] acetate.
What is the SMILES notation for [(3S,4aR,6aS,11aR,11bS)-3-hydroxy-4,4,6a,9,11b-pentamethyl-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalen-6-yl] acetate?
The canonical SMILES for [(3S,4aR,6aS,11aR,11bS)-3-hydroxy-4,4,6a,9,11b-pentamethyl-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalen-6-yl] acetate is CC(=O)OC1C[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]2CCC(C)=CC[C@]12C.
What is the InChIKey of [(3S,4aR,6aS,11aR,11bS)-3-hydroxy-4,4,6a,9,11b-pentamethyl-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalen-6-yl] acetate?
The InChIKey is MLMQUFIOETWOFA-HZRQOBQMSA-N. The full InChI is InChI=1S/C22H36O3/c1-14-7-8-16-21(5)12-10-18(24)20(3,4)17(21)13-19(25-15(2)23)22(16,6)11-9-14/h9,16-19,24H,7-8,10-13H2,1-6H3/t16-,17+,18+,19?,21-,22+/m1/s1.
What are the key properties of [(3S,4aR,6aS,11aR,11bS)-3-hydroxy-4,4,6a,9,11b-pentamethyl-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalen-6-yl] acetate?
[(3S,4aR,6aS,11aR,11bS)-3-hydroxy-4,4,6a,9,11b-pentamethyl-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalen-6-yl] acetate has a molecular weight of 348.53 g/mol, XLogP of 4.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aR,6aS,11aR,11bS)-3-hydroxy-4,4,6a,9,11b-pentamethyl-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalen-6-yl] acetate is sourced from PubChem (CID 102307043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).