[(1S,2S,5S,7S,10R,11S,13S,14S)-13-(2-hydroxypropan-2-yl)-2,14-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadecanyl] acetate

C23H38O3 — CID 24983000

IUPAC[(1S,2S,5S,7S,10R,11S,13S,14S)-13-(2-hydroxypropan-2-yl)-2,14-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadecanyl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)(C)O)C[C@@H]32)C1
InChIInChI=1S/C23H38O3/c1-14(24)26-16-8-10-22(4)15(12-16)6-7-17-18(22)9-11-23(5)19(17)13-20(23)21(2,3)25/h15-20,25H,6-13H2,1-5H3/t15-,16-,17+,18-,19-,20+,22-,23-/m0/s1
InChIKeyQFUQHEHEWIRVAY-PALDOQLESA-N
MW362.55 g/mol
LogP4.96
Rot. Bonds2

About [(1S,2S,5S,7S,10R,11S,13S,14S)-13-(2-hydroxypropan-2-yl)-2,14-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadecanyl] acetate

[(1S,2S,5S,7S,10R,11S,13S,14S)-13-(2-hydroxypropan-2-yl)-2,14-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadecanyl] acetate (PubChem CID 24983000) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is [(1S,2S,5S,7S,10R,11S,13S,14S)-13-(2-hydroxypropan-2-yl)-2,14-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadecanyl] acetate.

Molecular Properties

Compound Name[(1S,2S,5S,7S,10R,11S,13S,14S)-13-(2-hydroxypropan-2-yl)-2,14-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadecanyl] acetate
PubChem CID24983000
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name[(1S,2S,5S,7S,10R,11S,13S,14S)-13-(2-hydroxypropan-2-yl)-2,14-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadecanyl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)(C)O)C[C@@H]32)C1
InChIInChI=1S/C23H38O3/c1-14(24)26-16-8-10-22(4)15(12-16)6-7-17-18(22)9-11-23(5)19(17)13-20(23)21(2,3)25/h15-20,25H,6-13H2,1-5H3/t15-,16-,17+,18-,19-,20+,22-,23-/m0/s1
InChIKeyQFUQHEHEWIRVAY-PALDOQLESA-N
XLogP4.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.55
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S,2S,5S,7S,10R,11S,13S,14S)-13-(2-hydroxypropan-2-yl)-2,14-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadecanyl] acetate with MolForge

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Related Compounds

[(1S,3S,6R,8S,11R,12S,15R,16S,19S,21R)-19-acetyloxy-1-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl] acetate
CID 101077957
NCGC00380376-01_C22H40O3_1-Naphthalenepentanol, decahydro-2-hydroxy-gamma,2,5,5,8a-pentamethyl-, alpha-acetate
CID 56776325
(1S,2S,5S,7S,10R,11S,13S,14S)-5-hydroxy-2,14-dimethyltetracyclo[8.6.0.02,7.011,14]hexadecane-13-carboxylic acid
CID 24982141
[(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate
CID 21681319
[5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 2-methylbutanoate
CID 155546754
Valeriananoid C
CID 25082524
8-Acetoxypatchouli alcohol
CID 25082525
[(3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate
CID 162919545
2-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl acetate
CID 3114290
2-((1R,2R,8aS)-2-hydroxy-2,5,5,8a-tetramethyldecahydronaphthalen-1-yl)ethyl acetate
CID 14563326
2-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl]ethyl acetate
CID 7082577
Acetic acid 7-hexyl-tetradecahydro-phenanthren-2-yl ester
CID 57179346

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,7S,10R,11S,13S,14S)-13-(2-hydroxypropan-2-yl)-2,14-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadecanyl] acetate?
The IUPAC name of [(1S,2S,5S,7S,10R,11S,13S,14S)-13-(2-hydroxypropan-2-yl)-2,14-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadecanyl] acetate (CID 24983000) is [(1S,2S,5S,7S,10R,11S,13S,14S)-13-(2-hydroxypropan-2-yl)-2,14-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadecanyl] acetate.
What is the SMILES notation for [(1S,2S,5S,7S,10R,11S,13S,14S)-13-(2-hydroxypropan-2-yl)-2,14-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadecanyl] acetate?
The canonical SMILES for [(1S,2S,5S,7S,10R,11S,13S,14S)-13-(2-hydroxypropan-2-yl)-2,14-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadecanyl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)(C)O)C[C@@H]32)C1.
What is the InChIKey of [(1S,2S,5S,7S,10R,11S,13S,14S)-13-(2-hydroxypropan-2-yl)-2,14-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadecanyl] acetate?
The InChIKey is QFUQHEHEWIRVAY-PALDOQLESA-N. The full InChI is InChI=1S/C23H38O3/c1-14(24)26-16-8-10-22(4)15(12-16)6-7-17-18(22)9-11-23(5)19(17)13-20(23)21(2,3)25/h15-20,25H,6-13H2,1-5H3/t15-,16-,17+,18-,19-,20+,22-,23-/m0/s1.
What are the key properties of [(1S,2S,5S,7S,10R,11S,13S,14S)-13-(2-hydroxypropan-2-yl)-2,14-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadecanyl] acetate?
[(1S,2S,5S,7S,10R,11S,13S,14S)-13-(2-hydroxypropan-2-yl)-2,14-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadecanyl] acetate has a molecular weight of 362.55 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,7S,10R,11S,13S,14S)-13-(2-hydroxypropan-2-yl)-2,14-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadecanyl] acetate is sourced from PubChem (CID 24983000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).