(1S,2S,6S,9S,11S,12R,14R)-11-hydroxy-9,14-dimethyl-5-methylidene-3,10,13-trioxatetracyclo[7.5.1.02,6.012,14]pentadecane-4,15-dione

C15H18O6 — CID 162821786

IUPAC(1S,2S,6S,9S,11S,12R,14R)-11-hydroxy-9,14-dimethyl-5-methylidene-3,10,13-trioxatetracyclo[7.5.1.02,6.012,14]pentadecane-4,15-dione
SMILESC=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)O[C@H](O)[C@@H]3O[C@]3(C)[C@H]2C1=O
InChIInChI=1S/C15H18O6/c1-6-7-4-5-14(2)10(16)8(9(7)19-12(6)17)15(3)11(20-15)13(18)21-14/h7-9,11,13,18H,1,4-5H2,2-3H3/t7-,8+,9-,11-,13-,14-,15+/m0/s1
InChIKeyNPBFXZQVEHCIBA-MCDOWMRKSA-N
MW294.30 g/mol
LogP0.33
Rot. Bonds

About (1S,2S,6S,9S,11S,12R,14R)-11-hydroxy-9,14-dimethyl-5-methylidene-3,10,13-trioxatetracyclo[7.5.1.02,6.012,14]pentadecane-4,15-dione

(1S,2S,6S,9S,11S,12R,14R)-11-hydroxy-9,14-dimethyl-5-methylidene-3,10,13-trioxatetracyclo[7.5.1.02,6.012,14]pentadecane-4,15-dione (PubChem CID 162821786) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is (1S,2S,6S,9S,11S,12R,14R)-11-hydroxy-9,14-dimethyl-5-methylidene-3,10,13-trioxatetracyclo[7.5.1.02,6.012,14]pentadecane-4,15-dione.

Molecular Properties

Compound Name(1S,2S,6S,9S,11S,12R,14R)-11-hydroxy-9,14-dimethyl-5-methylidene-3,10,13-trioxatetracyclo[7.5.1.02,6.012,14]pentadecane-4,15-dione
PubChem CID162821786
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name(1S,2S,6S,9S,11S,12R,14R)-11-hydroxy-9,14-dimethyl-5-methylidene-3,10,13-trioxatetracyclo[7.5.1.02,6.012,14]pentadecane-4,15-dione
SMILESC=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)O[C@H](O)[C@@H]3O[C@]3(C)[C@H]2C1=O
InChIInChI=1S/C15H18O6/c1-6-7-4-5-14(2)10(16)8(9(7)19-12(6)17)15(3)11(20-15)13(18)21-14/h7-9,11,13,18H,1,4-5H2,2-3H3/t7-,8+,9-,11-,13-,14-,15+/m0/s1
InChIKeyNPBFXZQVEHCIBA-MCDOWMRKSA-N
XLogP0.33
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,6S,9S,11S,12R,14R)-11-hydroxy-9,14-dimethyl-5-methylidene-3,10,13-trioxatetracyclo[7.5.1.02,6.012,14]pentadecane-4,15-dione with MolForge

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Related Compounds

(1S,2S,6S,9R,11S,12R,14S)-11-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecane-4,10-dione
CID 163874128
(1S,2S,6S,12R,14S)-11-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-4-one
CID 102437371
(3aS,5aS,9aR,9bR)-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 25136690
(1S,2R,4S,5R,9S,11R,12R)-12-hydroxy-2,12-dimethyl-8-methylidene-3,6-dioxatetracyclo[9.3.0.02,4.05,9]tetradecan-7-one
CID 162907448
(1S,6S,9R,10S,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one
CID 118701113
(1S,2S,6R,9R,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one
CID 163016795
(3aR,5aS,6R,9aR,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-2,7-dione
CID 162911590
(1S,2R,4S,7S,9R,12S)-4,9-dimethyl-13-methylidene-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-14-one
CID 101151058
11-chloro-2,12-dihydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-7-one
CID 14137584
5-hydroxy-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 162941255
5a,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-2-one
CID 14467711
(3aS,6S,6aS,9aR,9bS)-6a-chloro-6-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 14466138

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,9S,11S,12R,14R)-11-hydroxy-9,14-dimethyl-5-methylidene-3,10,13-trioxatetracyclo[7.5.1.02,6.012,14]pentadecane-4,15-dione?
The IUPAC name of (1S,2S,6S,9S,11S,12R,14R)-11-hydroxy-9,14-dimethyl-5-methylidene-3,10,13-trioxatetracyclo[7.5.1.02,6.012,14]pentadecane-4,15-dione (CID 162821786) is (1S,2S,6S,9S,11S,12R,14R)-11-hydroxy-9,14-dimethyl-5-methylidene-3,10,13-trioxatetracyclo[7.5.1.02,6.012,14]pentadecane-4,15-dione.
What is the SMILES notation for (1S,2S,6S,9S,11S,12R,14R)-11-hydroxy-9,14-dimethyl-5-methylidene-3,10,13-trioxatetracyclo[7.5.1.02,6.012,14]pentadecane-4,15-dione?
The canonical SMILES for (1S,2S,6S,9S,11S,12R,14R)-11-hydroxy-9,14-dimethyl-5-methylidene-3,10,13-trioxatetracyclo[7.5.1.02,6.012,14]pentadecane-4,15-dione is C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)O[C@H](O)[C@@H]3O[C@]3(C)[C@H]2C1=O.
What is the InChIKey of (1S,2S,6S,9S,11S,12R,14R)-11-hydroxy-9,14-dimethyl-5-methylidene-3,10,13-trioxatetracyclo[7.5.1.02,6.012,14]pentadecane-4,15-dione?
The InChIKey is NPBFXZQVEHCIBA-MCDOWMRKSA-N. The full InChI is InChI=1S/C15H18O6/c1-6-7-4-5-14(2)10(16)8(9(7)19-12(6)17)15(3)11(20-15)13(18)21-14/h7-9,11,13,18H,1,4-5H2,2-3H3/t7-,8+,9-,11-,13-,14-,15+/m0/s1.
What are the key properties of (1S,2S,6S,9S,11S,12R,14R)-11-hydroxy-9,14-dimethyl-5-methylidene-3,10,13-trioxatetracyclo[7.5.1.02,6.012,14]pentadecane-4,15-dione?
(1S,2S,6S,9S,11S,12R,14R)-11-hydroxy-9,14-dimethyl-5-methylidene-3,10,13-trioxatetracyclo[7.5.1.02,6.012,14]pentadecane-4,15-dione has a molecular weight of 294.30 g/mol, XLogP of 0.33, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,9S,11S,12R,14R)-11-hydroxy-9,14-dimethyl-5-methylidene-3,10,13-trioxatetracyclo[7.5.1.02,6.012,14]pentadecane-4,15-dione is sourced from PubChem (CID 162821786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).