(3-acetyloxy-10,11-dihydroxy-12,16-dimethyl-2-methylidene-6-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl)methyl acetate

C24H36O6 — CID 162923648

IUPAC(3-acetyloxy-10,11-dihydroxy-12,16-dimethyl-2-methylidene-6-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl)methyl acetate
SMILESC=C1C(OC(C)=O)CCC(COC(C)=O)CCC2=C(C)C3C1CCC3(C)C(O)C2O
InChIInChI=1S/C24H36O6/c1-13-18-10-11-24(5)21(18)14(2)19(22(27)23(24)28)8-6-17(12-29-15(3)25)7-9-20(13)30-16(4)26/h17-18,20-23,27-28H,1,6-12H2,2-5H3
InChIKeyBCTPKOITQICOHI-UHFFFAOYSA-N
MW420.55 g/mol
LogP3.31
Rot. Bonds3

About (3-acetyloxy-10,11-dihydroxy-12,16-dimethyl-2-methylidene-6-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl)methyl acetate

(3-acetyloxy-10,11-dihydroxy-12,16-dimethyl-2-methylidene-6-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl)methyl acetate (PubChem CID 162923648) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is (3-acetyloxy-10,11-dihydroxy-12,16-dimethyl-2-methylidene-6-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl)methyl acetate.

Molecular Properties

Compound Name(3-acetyloxy-10,11-dihydroxy-12,16-dimethyl-2-methylidene-6-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl)methyl acetate
PubChem CID162923648
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Name(3-acetyloxy-10,11-dihydroxy-12,16-dimethyl-2-methylidene-6-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl)methyl acetate
SMILESC=C1C(OC(C)=O)CCC(COC(C)=O)CCC2=C(C)C3C1CCC3(C)C(O)C2O
InChIInChI=1S/C24H36O6/c1-13-18-10-11-24(5)21(18)14(2)19(22(27)23(24)28)8-6-17(12-29-15(3)25)7-9-20(13)30-16(4)26/h17-18,20-23,27-28H,1,6-12H2,2-5H3
InChIKeyBCTPKOITQICOHI-UHFFFAOYSA-N
XLogP3.31
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3R,6S,7S,10R,11R,12S,15S)-7,10,11-triacetyloxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate
CID 162859664
(1S,6S,10S,11S,12S,15R)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-10,11-diol
CID 162919083
cyclopropylmethyl acetate
CID 538333
(1R,2E,6S,10R,11R,12S,15S)-2,6,12,16-tetramethyltricyclo[7.5.2.012,15]hexadeca-2,9(16)-diene-10,11-diol
CID 15715166
(2,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate
CID 78146447
[(1S,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate
CID 10582528
[(2S,4R,5R,5aR,8S,9aR,10S,10aS)-4,5,10-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-2-yl] acetate
CID 5321784
[(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,10-triacetyloxy-9-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate
CID 162835885
ethane;(4-methylcyclohexyl)methyl acetate
CID 144507702
2-[4-(acetyloxymethyl)cyclohexyl]ethyl 2-methylprop-2-enoate
CID 139896785
(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl acetate
CID 101240124
[(1R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]methyl acetate
CID 11337006

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-10,11-dihydroxy-12,16-dimethyl-2-methylidene-6-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl)methyl acetate?
The IUPAC name of (3-acetyloxy-10,11-dihydroxy-12,16-dimethyl-2-methylidene-6-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl)methyl acetate (CID 162923648) is (3-acetyloxy-10,11-dihydroxy-12,16-dimethyl-2-methylidene-6-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl)methyl acetate.
What is the SMILES notation for (3-acetyloxy-10,11-dihydroxy-12,16-dimethyl-2-methylidene-6-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl)methyl acetate?
The canonical SMILES for (3-acetyloxy-10,11-dihydroxy-12,16-dimethyl-2-methylidene-6-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl)methyl acetate is C=C1C(OC(C)=O)CCC(COC(C)=O)CCC2=C(C)C3C1CCC3(C)C(O)C2O.
What is the InChIKey of (3-acetyloxy-10,11-dihydroxy-12,16-dimethyl-2-methylidene-6-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl)methyl acetate?
The InChIKey is BCTPKOITQICOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O6/c1-13-18-10-11-24(5)21(18)14(2)19(22(27)23(24)28)8-6-17(12-29-15(3)25)7-9-20(13)30-16(4)26/h17-18,20-23,27-28H,1,6-12H2,2-5H3.
What are the key properties of (3-acetyloxy-10,11-dihydroxy-12,16-dimethyl-2-methylidene-6-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl)methyl acetate?
(3-acetyloxy-10,11-dihydroxy-12,16-dimethyl-2-methylidene-6-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl)methyl acetate has a molecular weight of 420.55 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-10,11-dihydroxy-12,16-dimethyl-2-methylidene-6-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl)methyl acetate is sourced from PubChem (CID 162923648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).