[(3S,3aS,5aS,8S,10aR,10bS)-8-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-3-yl] acetate

C22H34O3 — CID 25147132

IUPAC[(3S,3aS,5aS,8S,10aR,10bS)-8-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-3-yl] acetate
SMILESCC(=O)O[C@H]1C=C(C(C)C)[C@@H]2[C@H]3CC[C@](C)(O)C=C[C@]3(C)CC[C@]12C
InChIInChI=1S/C22H34O3/c1-14(2)16-13-18(25-15(3)23)22(6)12-10-20(4)9-11-21(5,24)8-7-17(20)19(16)22/h9,11,13-14,17-19,24H,7-8,10,12H2,1-6H3/t17-,18+,19-,20-,21+,22-/m1/s1
InChIKeyNBTOPIHSUOHRCN-BGJURXJTSA-N
MW346.51 g/mol
LogP4.65
Rot. Bonds2

About [(3S,3aS,5aS,8S,10aR,10bS)-8-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-3-yl] acetate

[(3S,3aS,5aS,8S,10aR,10bS)-8-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-3-yl] acetate (PubChem CID 25147132) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is [(3S,3aS,5aS,8S,10aR,10bS)-8-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-3-yl] acetate.

Molecular Properties

Compound Name[(3S,3aS,5aS,8S,10aR,10bS)-8-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-3-yl] acetate
PubChem CID25147132
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name[(3S,3aS,5aS,8S,10aR,10bS)-8-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-3-yl] acetate
SMILESCC(=O)O[C@H]1C=C(C(C)C)[C@@H]2[C@H]3CC[C@](C)(O)C=C[C@]3(C)CC[C@]12C
InChIInChI=1S/C22H34O3/c1-14(2)16-13-18(25-15(3)23)22(6)12-10-20(4)9-11-21(5,24)8-7-17(20)19(16)22/h9,11,13-14,17-19,24H,7-8,10,12H2,1-6H3/t17-,18+,19-,20-,21+,22-/m1/s1
InChIKeyNBTOPIHSUOHRCN-BGJURXJTSA-N
XLogP4.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S,3aS,5aS,8S,10aR,10bS)-8-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-3-yl] acetate with MolForge

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Related Compounds

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CID 101195770
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CID 70133658
[(3aR,4S,7aS)-7a-methyl-1-[(2S)-1-oxopropan-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate
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CID 73199958
[7-(1,2-dihydroxyethyl)-1-(hydroxymethyl)-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-2-yl] acetate
CID 14395502
(1R,2S,6S,7S)-4-hydroxy-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
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[(2R,3S,4R,5R,8R,9S,10R,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
CID 162965242
(5R,8R,9R)-9-acetyloxy-5-hydroxy-5-methyl-8-propan-2-ylcyclodeca-1,6-diene-1-carboxylic acid
CID 162900243
[(1S,4E,9S,11Z,14R)-9-hydroxy-1,4,11-trimethyl-7,17-dioxo-15-propan-2-yl-6,18-dioxatricyclo[12.4.0.05,9]octadeca-4,11,15-trien-10-yl] acetate
CID 139587602
(3a,5a,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl) acetate
CID 162983401

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,5aS,8S,10aR,10bS)-8-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-3-yl] acetate?
The IUPAC name of [(3S,3aS,5aS,8S,10aR,10bS)-8-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-3-yl] acetate (CID 25147132) is [(3S,3aS,5aS,8S,10aR,10bS)-8-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-3-yl] acetate.
What is the SMILES notation for [(3S,3aS,5aS,8S,10aR,10bS)-8-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-3-yl] acetate?
The canonical SMILES for [(3S,3aS,5aS,8S,10aR,10bS)-8-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-3-yl] acetate is CC(=O)O[C@H]1C=C(C(C)C)[C@@H]2[C@H]3CC[C@](C)(O)C=C[C@]3(C)CC[C@]12C.
What is the InChIKey of [(3S,3aS,5aS,8S,10aR,10bS)-8-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-3-yl] acetate?
The InChIKey is NBTOPIHSUOHRCN-BGJURXJTSA-N. The full InChI is InChI=1S/C22H34O3/c1-14(2)16-13-18(25-15(3)23)22(6)12-10-20(4)9-11-21(5,24)8-7-17(20)19(16)22/h9,11,13-14,17-19,24H,7-8,10,12H2,1-6H3/t17-,18+,19-,20-,21+,22-/m1/s1.
What are the key properties of [(3S,3aS,5aS,8S,10aR,10bS)-8-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-3-yl] acetate?
[(3S,3aS,5aS,8S,10aR,10bS)-8-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-3-yl] acetate has a molecular weight of 346.51 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 [(3S,3aS,5aS,8S,10aR,10bS)-8-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-3-yl] acetate is sourced from PubChem (CID 25147132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).