(1R,2S,5R,6R,9S,11R,12R,13R)-12-hydroxy-2,5,6,6',6',13-hexamethyl-10-methylidene-13-prop-1-en-2-ylspiro[3,14-dioxatetracyclo[9.4.1.01,5.06,11]hexadecane-9,5'-pyran]-2',4,15-trione

C28H36O7 — CID 145332895

IUPAC(1R,2S,5R,6R,9S,11R,12R,13R)-12-hydroxy-2,5,6,6',6',13-hexamethyl-10-methylidene-13-prop-1-en-2-ylspiro[3,14-dioxatetracyclo[9.4.1.01,5.06,11]hexadecane-9,5'-pyran]-2',4,15-trione
SMILESC=C(C)[C@@]1(C)OC(=O)[C@]23C[C@]4(C(=C)[C@@]5(C=CC(=O)OC5(C)C)CC[C@@]4(C)[C@@]2(C)C(=O)O[C@H]3C)[C@H]1O
InChIInChI=1S/C28H36O7/c1-15(2)24(8)19(30)27-14-28(21(32)35-24)17(4)33-20(31)25(28,9)23(27,7)12-13-26(16(27)3)11-10-18(29)34-22(26,5)6/h10-11,17,19,30H,1,3,12-14H2,2,4-9H3/t17-,19-,23-,24+,25+,26+,27-,28+/m0/s1
InChIKeyOEUMYMWDGGXEEY-RFKOTIHKSA-N
MW484.59 g/mol
LogP3.80
Rot. Bonds1

About (1R,2S,5R,6R,9S,11R,12R,13R)-12-hydroxy-2,5,6,6',6',13-hexamethyl-10-methylidene-13-prop-1-en-2-ylspiro[3,14-dioxatetracyclo[9.4.1.01,5.06,11]hexadecane-9,5'-pyran]-2',4,15-trione

(1R,2S,5R,6R,9S,11R,12R,13R)-12-hydroxy-2,5,6,6',6',13-hexamethyl-10-methylidene-13-prop-1-en-2-ylspiro[3,14-dioxatetracyclo[9.4.1.01,5.06,11]hexadecane-9,5'-pyran]-2',4,15-trione (PubChem CID 145332895) has the molecular formula C28H36O7 and a molecular weight of 484.59 g/mol. Its IUPAC name is (1R,2S,5R,6R,9S,11R,12R,13R)-12-hydroxy-2,5,6,6',6',13-hexamethyl-10-methylidene-13-prop-1-en-2-ylspiro[3,14-dioxatetracyclo[9.4.1.01,5.06,11]hexadecane-9,5'-pyran]-2',4,15-trione.

Molecular Properties

Compound Name(1R,2S,5R,6R,9S,11R,12R,13R)-12-hydroxy-2,5,6,6',6',13-hexamethyl-10-methylidene-13-prop-1-en-2-ylspiro[3,14-dioxatetracyclo[9.4.1.01,5.06,11]hexadecane-9,5'-pyran]-2',4,15-trione
PubChem CID145332895
Molecular FormulaC28H36O7
Molecular Weight484.59 g/mol
Exact Mass484.25
IUPAC Name(1R,2S,5R,6R,9S,11R,12R,13R)-12-hydroxy-2,5,6,6',6',13-hexamethyl-10-methylidene-13-prop-1-en-2-ylspiro[3,14-dioxatetracyclo[9.4.1.01,5.06,11]hexadecane-9,5'-pyran]-2',4,15-trione
SMILESC=C(C)[C@@]1(C)OC(=O)[C@]23C[C@]4(C(=C)[C@@]5(C=CC(=O)OC5(C)C)CC[C@@]4(C)[C@@]2(C)C(=O)O[C@H]3C)[C@H]1O
InChIInChI=1S/C28H36O7/c1-15(2)24(8)19(30)27-14-28(21(32)35-24)17(4)33-20(31)25(28,9)23(27,7)12-13-26(16(27)3)11-10-18(29)34-22(26,5)6/h10-11,17,19,30H,1,3,12-14H2,2,4-9H3/t17-,19-,23-,24+,25+,26+,27-,28+/m0/s1
InChIKeyOEUMYMWDGGXEEY-RFKOTIHKSA-N
XLogP3.80
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,5R,6R,9S,11R,12R,13R)-12-hydroxy-2,5,6,6',6',13-hexamethyl-10-methylidene-13-prop-1-en-2-ylspiro[3,14-dioxatetracyclo[9.4.1.01,5.06,11]hexadecane-9,5'-pyran]-2',4,15-trione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6R,9S,11R,12R,13R)-12-hydroxy-2,5,6,6',6',13-hexamethyl-10-methylidene-13-prop-1-en-2-ylspiro[3,14-dioxatetracyclo[9.4.1.01,5.06,11]hexadecane-9,5'-pyran]-2',4,15-trione?
The IUPAC name of (1R,2S,5R,6R,9S,11R,12R,13R)-12-hydroxy-2,5,6,6',6',13-hexamethyl-10-methylidene-13-prop-1-en-2-ylspiro[3,14-dioxatetracyclo[9.4.1.01,5.06,11]hexadecane-9,5'-pyran]-2',4,15-trione (CID 145332895) is (1R,2S,5R,6R,9S,11R,12R,13R)-12-hydroxy-2,5,6,6',6',13-hexamethyl-10-methylidene-13-prop-1-en-2-ylspiro[3,14-dioxatetracyclo[9.4.1.01,5.06,11]hexadecane-9,5'-pyran]-2',4,15-trione.
What is the SMILES notation for (1R,2S,5R,6R,9S,11R,12R,13R)-12-hydroxy-2,5,6,6',6',13-hexamethyl-10-methylidene-13-prop-1-en-2-ylspiro[3,14-dioxatetracyclo[9.4.1.01,5.06,11]hexadecane-9,5'-pyran]-2',4,15-trione?
The canonical SMILES for (1R,2S,5R,6R,9S,11R,12R,13R)-12-hydroxy-2,5,6,6',6',13-hexamethyl-10-methylidene-13-prop-1-en-2-ylspiro[3,14-dioxatetracyclo[9.4.1.01,5.06,11]hexadecane-9,5'-pyran]-2',4,15-trione is C=C(C)[C@@]1(C)OC(=O)[C@]23C[C@]4(C(=C)[C@@]5(C=CC(=O)OC5(C)C)CC[C@@]4(C)[C@@]2(C)C(=O)O[C@H]3C)[C@H]1O.
What is the InChIKey of (1R,2S,5R,6R,9S,11R,12R,13R)-12-hydroxy-2,5,6,6',6',13-hexamethyl-10-methylidene-13-prop-1-en-2-ylspiro[3,14-dioxatetracyclo[9.4.1.01,5.06,11]hexadecane-9,5'-pyran]-2',4,15-trione?
The InChIKey is OEUMYMWDGGXEEY-RFKOTIHKSA-N. The full InChI is InChI=1S/C28H36O7/c1-15(2)24(8)19(30)27-14-28(21(32)35-24)17(4)33-20(31)25(28,9)23(27,7)12-13-26(16(27)3)11-10-18(29)34-22(26,5)6/h10-11,17,19,30H,1,3,12-14H2,2,4-9H3/t17-,19-,23-,24+,25+,26+,27-,28+/m0/s1.
What are the key properties of (1R,2S,5R,6R,9S,11R,12R,13R)-12-hydroxy-2,5,6,6',6',13-hexamethyl-10-methylidene-13-prop-1-en-2-ylspiro[3,14-dioxatetracyclo[9.4.1.01,5.06,11]hexadecane-9,5'-pyran]-2',4,15-trione?
(1R,2S,5R,6R,9S,11R,12R,13R)-12-hydroxy-2,5,6,6',6',13-hexamethyl-10-methylidene-13-prop-1-en-2-ylspiro[3,14-dioxatetracyclo[9.4.1.01,5.06,11]hexadecane-9,5'-pyran]-2',4,15-trione has a molecular weight of 484.59 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6R,9S,11R,12R,13R)-12-hydroxy-2,5,6,6',6',13-hexamethyl-10-methylidene-13-prop-1-en-2-ylspiro[3,14-dioxatetracyclo[9.4.1.01,5.06,11]hexadecane-9,5'-pyran]-2',4,15-trione is sourced from PubChem (CID 145332895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).