(1S,2R,4R,6R,7S,8S,12R,13S,15S)-8,13,15-trihydroxy-4-(4-methoxyphenyl)-7,18,18-trimethyl-11-methylidene-3,5-dioxatetracyclo[13.2.1.02,6.07,12]octadecan-14-one

C27H36O7 — CID 10896023

IUPAC(1S,2R,4R,6R,7S,8S,12R,13S,15S)-8,13,15-trihydroxy-4-(4-methoxyphenyl)-7,18,18-trimethyl-11-methylidene-3,5-dioxatetracyclo[13.2.1.02,6.07,12]octadecan-14-one
SMILESC=C1CC[C@H](O)[C@@]2(C)[C@H]3O[C@H](c4ccc(OC)cc4)O[C@@H]3[C@H]3CC[C@@](O)(C(=O)[C@@H](O)[C@H]12)C3(C)C
InChIInChI=1S/C27H36O7/c1-14-6-11-18(28)26(4)19(14)20(29)22(30)27(31)13-12-17(25(27,2)3)21-23(26)34-24(33-21)15-7-9-16(32-5)10-8-15/h7-10,17-21,23-24,28-29,31H,1,6,11-13H2,2-5H3/t17-,18+,19+,20+,21-,23+,24-,26-,27-/m1/s1
InChIKeyZRBHFLIGOVPNFT-XFXIKLKLSA-N
MW472.58 g/mol
LogP2.92
Rot. Bonds2

About (1S,2R,4R,6R,7S,8S,12R,13S,15S)-8,13,15-trihydroxy-4-(4-methoxyphenyl)-7,18,18-trimethyl-11-methylidene-3,5-dioxatetracyclo[13.2.1.02,6.07,12]octadecan-14-one

(1S,2R,4R,6R,7S,8S,12R,13S,15S)-8,13,15-trihydroxy-4-(4-methoxyphenyl)-7,18,18-trimethyl-11-methylidene-3,5-dioxatetracyclo[13.2.1.02,6.07,12]octadecan-14-one (PubChem CID 10896023) has the molecular formula C27H36O7 and a molecular weight of 472.58 g/mol. Its IUPAC name is (1S,2R,4R,6R,7S,8S,12R,13S,15S)-8,13,15-trihydroxy-4-(4-methoxyphenyl)-7,18,18-trimethyl-11-methylidene-3,5-dioxatetracyclo[13.2.1.02,6.07,12]octadecan-14-one.

Molecular Properties

Compound Name(1S,2R,4R,6R,7S,8S,12R,13S,15S)-8,13,15-trihydroxy-4-(4-methoxyphenyl)-7,18,18-trimethyl-11-methylidene-3,5-dioxatetracyclo[13.2.1.02,6.07,12]octadecan-14-one
PubChem CID10896023
Molecular FormulaC27H36O7
Molecular Weight472.58 g/mol
Exact Mass472.25
IUPAC Name(1S,2R,4R,6R,7S,8S,12R,13S,15S)-8,13,15-trihydroxy-4-(4-methoxyphenyl)-7,18,18-trimethyl-11-methylidene-3,5-dioxatetracyclo[13.2.1.02,6.07,12]octadecan-14-one
SMILESC=C1CC[C@H](O)[C@@]2(C)[C@H]3O[C@H](c4ccc(OC)cc4)O[C@@H]3[C@H]3CC[C@@](O)(C(=O)[C@@H](O)[C@H]12)C3(C)C
InChIInChI=1S/C27H36O7/c1-14-6-11-18(28)26(4)19(14)20(29)22(30)27(31)13-12-17(25(27,2)3)21-23(26)34-24(33-21)15-7-9-16(32-5)10-8-15/h7-10,17-21,23-24,28-29,31H,1,6,11-13H2,2-5H3/t17-,18+,19+,20+,21-,23+,24-,26-,27-/m1/s1
InChIKeyZRBHFLIGOVPNFT-XFXIKLKLSA-N
XLogP2.92
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,4R,6R,7S,8S,12R,13S,15S)-8,13,15-trihydroxy-4-(4-methoxyphenyl)-7,18,18-trimethyl-11-methylidene-3,5-dioxatetracyclo[13.2.1.02,6.07,12]octadecan-14-one with MolForge

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Related Compounds

[(1S,2R,4R,6R,7S,8S,12R,13S,15S)-13-benzoyloxy-15-hydroxy-4-(4-methoxyphenyl)-7,18,18-trimethyl-11-methylidene-14-oxo-3,5-dioxatetracyclo[13.2.1.02,6.07,12]octadecan-8-yl] benzoate
CID 11072473
(2S,4R,5R)-4-[(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-ol
CID 86310159
2-(4-methoxyphenyl)-1,3-dioxan-5-ol
CID 13478629
2-(4-methoxyphenyl)-5,8,8-trimethyl-3a,6,7,8a-tetrahydrocyclohepta[d][1,3]dioxol-6-ol
CID 22922404
3-(4-methoxyphenyl)-2,2-dimethylcyclopentan-1-one
CID 102450234
(7S,8S,9S,10R,13S,14S,17S)-17-hydroxy-7-(4-methoxyphenyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 139756983
(1S,2R,3R,4S)-2-(4-methoxyphenyl)-1,3-dimethylcycloheptane-1,4-diol
CID 164678871
(4R,6R)-2-(4-methoxyphenyl)-4,6-dimethyl-1,3-dioxane
CID 25233008
1-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]ethanone
CID 11031862
8-hydroxy-2-(4-methoxyphenyl)-2-azaspiro[4.5]decan-1-one
CID 52911976
2-(4-methoxyphenyl)-5-methylidene-1,3-dioxane
CID 18704700
(3aR,4S,5aR,6S,9aR,9bR)-4,6-dihydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 50987396

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,6R,7S,8S,12R,13S,15S)-8,13,15-trihydroxy-4-(4-methoxyphenyl)-7,18,18-trimethyl-11-methylidene-3,5-dioxatetracyclo[13.2.1.02,6.07,12]octadecan-14-one?
The IUPAC name of (1S,2R,4R,6R,7S,8S,12R,13S,15S)-8,13,15-trihydroxy-4-(4-methoxyphenyl)-7,18,18-trimethyl-11-methylidene-3,5-dioxatetracyclo[13.2.1.02,6.07,12]octadecan-14-one (CID 10896023) is (1S,2R,4R,6R,7S,8S,12R,13S,15S)-8,13,15-trihydroxy-4-(4-methoxyphenyl)-7,18,18-trimethyl-11-methylidene-3,5-dioxatetracyclo[13.2.1.02,6.07,12]octadecan-14-one.
What is the SMILES notation for (1S,2R,4R,6R,7S,8S,12R,13S,15S)-8,13,15-trihydroxy-4-(4-methoxyphenyl)-7,18,18-trimethyl-11-methylidene-3,5-dioxatetracyclo[13.2.1.02,6.07,12]octadecan-14-one?
The canonical SMILES for (1S,2R,4R,6R,7S,8S,12R,13S,15S)-8,13,15-trihydroxy-4-(4-methoxyphenyl)-7,18,18-trimethyl-11-methylidene-3,5-dioxatetracyclo[13.2.1.02,6.07,12]octadecan-14-one is C=C1CC[C@H](O)[C@@]2(C)[C@H]3O[C@H](c4ccc(OC)cc4)O[C@@H]3[C@H]3CC[C@@](O)(C(=O)[C@@H](O)[C@H]12)C3(C)C.
What is the InChIKey of (1S,2R,4R,6R,7S,8S,12R,13S,15S)-8,13,15-trihydroxy-4-(4-methoxyphenyl)-7,18,18-trimethyl-11-methylidene-3,5-dioxatetracyclo[13.2.1.02,6.07,12]octadecan-14-one?
The InChIKey is ZRBHFLIGOVPNFT-XFXIKLKLSA-N. The full InChI is InChI=1S/C27H36O7/c1-14-6-11-18(28)26(4)19(14)20(29)22(30)27(31)13-12-17(25(27,2)3)21-23(26)34-24(33-21)15-7-9-16(32-5)10-8-15/h7-10,17-21,23-24,28-29,31H,1,6,11-13H2,2-5H3/t17-,18+,19+,20+,21-,23+,24-,26-,27-/m1/s1.
What are the key properties of (1S,2R,4R,6R,7S,8S,12R,13S,15S)-8,13,15-trihydroxy-4-(4-methoxyphenyl)-7,18,18-trimethyl-11-methylidene-3,5-dioxatetracyclo[13.2.1.02,6.07,12]octadecan-14-one?
(1S,2R,4R,6R,7S,8S,12R,13S,15S)-8,13,15-trihydroxy-4-(4-methoxyphenyl)-7,18,18-trimethyl-11-methylidene-3,5-dioxatetracyclo[13.2.1.02,6.07,12]octadecan-14-one has a molecular weight of 472.58 g/mol, XLogP of 2.92, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,6R,7S,8S,12R,13S,15S)-8,13,15-trihydroxy-4-(4-methoxyphenyl)-7,18,18-trimethyl-11-methylidene-3,5-dioxatetracyclo[13.2.1.02,6.07,12]octadecan-14-one is sourced from PubChem (CID 10896023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).