[(1'S,2'S,7'S,9'S,10'S,13'S)-2',6',6',13'-tetramethylspiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-9'-yl] acetate

C24H38O4 — CID 10596580

IUPAC[(1'S,2'S,7'S,9'S,10'S,13'S)-2',6',6',13'-tetramethylspiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-9'-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2C(C)(C)CCC[C@]2(C)[C@@]23CC[C@@](C)(C2)C2(C[C@H]13)OCCO2
InChIInChI=1S/C24H38O4/c1-16(25)28-18-13-19-20(2,3)7-6-8-22(19,5)23-10-9-21(4,15-23)24(14-17(18)23)26-11-12-27-24/h17-19H,6-15H2,1-5H3/t17-,18+,19+,21+,22+,23+/m1/s1
InChIKeyYWABVFXSZAZFHJ-JZTHCNPZSA-N
MW390.56 g/mol
LogP5.09
Rot. Bonds1

About [(1'S,2'S,7'S,9'S,10'S,13'S)-2',6',6',13'-tetramethylspiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-9'-yl] acetate

[(1'S,2'S,7'S,9'S,10'S,13'S)-2',6',6',13'-tetramethylspiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-9'-yl] acetate (PubChem CID 10596580) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is [(1'S,2'S,7'S,9'S,10'S,13'S)-2',6',6',13'-tetramethylspiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-9'-yl] acetate.

Molecular Properties

Compound Name[(1'S,2'S,7'S,9'S,10'S,13'S)-2',6',6',13'-tetramethylspiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-9'-yl] acetate
PubChem CID10596580
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name[(1'S,2'S,7'S,9'S,10'S,13'S)-2',6',6',13'-tetramethylspiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-9'-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2C(C)(C)CCC[C@]2(C)[C@@]23CC[C@@](C)(C2)C2(C[C@H]13)OCCO2
InChIInChI=1S/C24H38O4/c1-16(25)28-18-13-19-20(2,3)7-6-8-22(19,5)23-10-9-21(4,15-23)24(14-17(18)23)26-11-12-27-24/h17-19H,6-15H2,1-5H3/t17-,18+,19+,21+,22+,23+/m1/s1
InChIKeyYWABVFXSZAZFHJ-JZTHCNPZSA-N
XLogP5.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1'S,2'S,7'S,9'S,10'S,13'S)-2',6',6',13'-tetramethylspiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-9'-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,4aS,4bS,8aS,10aS)-3,4a,4b,8,8-pentamethyl-2,3,4,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate
CID 134577052
(1'S,2'S,7'S,10'R,13'S,15'S)-2',6',6',13'-tetramethylspiro[1,3-dioxolane-2,12'-pentacyclo[11.2.1.01,10.02,7.010,15]hexadecane]
CID 177487653
[(3S,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl] acetate
CID 15819211
(1,3-diacetyloxy-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-11-yl) acetate
CID 14589183
[(1'S,2'S,6'S,7'R,8'R,10'S,13'S)-6'-(methoxymethoxymethyl)-2',13'-dimethyl-6'-(methylsulfanylcarbothioyloxymethyl)spiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-8'-yl] benzoate
CID 10394073
[(1'S,2S,2'R,6'S,9'R)-1',2',6'-trimethylspiro[oxirane-2,8'-tricyclo[5.3.1.02,6]undecane]-9'-yl] acetate
CID 91750175
(13'-bromo-5'-methylspiro[1,3-dioxolane-2,6'-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane]-15'-yl) acetate
CID 56694174
[(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate
CID 11126665
2,6,6,13-tetramethyltetracyclo[10.3.1.01,10.02,7]hexadecane-12,13-diol
CID 14845624
(11,17-diacetyl-2,15-dimethyl-17-azatetracyclo[8.7.0.02,7.011,15]heptadecan-8-yl) acetate
CID 616525
(8-acetyl-9-acetylperoxy-7-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl) acetate
CID 163114121
[(1S,3S,3aR,4S,5aS,5bR,7aS,11aS,11bR,13S,13aS,13bS)-1,13-diacetyloxy-3,5b,8,8,11a,13a-hexamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate
CID 11038884

Frequently Asked Questions

What is the IUPAC name of [(1'S,2'S,7'S,9'S,10'S,13'S)-2',6',6',13'-tetramethylspiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-9'-yl] acetate?
The IUPAC name of [(1'S,2'S,7'S,9'S,10'S,13'S)-2',6',6',13'-tetramethylspiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-9'-yl] acetate (CID 10596580) is [(1'S,2'S,7'S,9'S,10'S,13'S)-2',6',6',13'-tetramethylspiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-9'-yl] acetate.
What is the SMILES notation for [(1'S,2'S,7'S,9'S,10'S,13'S)-2',6',6',13'-tetramethylspiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-9'-yl] acetate?
The canonical SMILES for [(1'S,2'S,7'S,9'S,10'S,13'S)-2',6',6',13'-tetramethylspiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-9'-yl] acetate is CC(=O)O[C@H]1C[C@H]2C(C)(C)CCC[C@]2(C)[C@@]23CC[C@@](C)(C2)C2(C[C@H]13)OCCO2.
What is the InChIKey of [(1'S,2'S,7'S,9'S,10'S,13'S)-2',6',6',13'-tetramethylspiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-9'-yl] acetate?
The InChIKey is YWABVFXSZAZFHJ-JZTHCNPZSA-N. The full InChI is InChI=1S/C24H38O4/c1-16(25)28-18-13-19-20(2,3)7-6-8-22(19,5)23-10-9-21(4,15-23)24(14-17(18)23)26-11-12-27-24/h17-19H,6-15H2,1-5H3/t17-,18+,19+,21+,22+,23+/m1/s1.
What are the key properties of [(1'S,2'S,7'S,9'S,10'S,13'S)-2',6',6',13'-tetramethylspiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-9'-yl] acetate?
[(1'S,2'S,7'S,9'S,10'S,13'S)-2',6',6',13'-tetramethylspiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-9'-yl] acetate has a molecular weight of 390.56 g/mol, XLogP of 5.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'S,2'S,7'S,9'S,10'S,13'S)-2',6',6',13'-tetramethylspiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-9'-yl] acetate is sourced from PubChem (CID 10596580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).