(1S,7S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one

C15H18O3 — CID 118707475

IUPAC(1S,7S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one
SMILESC=C1[C@H]2C[C@H]2[C@]2(C)C[C@@H]3OC(=O)C(CO)=C3C[C@@H]12
InChIInChI=1S/C15H18O3/c1-7-8-3-12(8)15(2)5-13-9(4-11(7)15)10(6-16)14(17)18-13/h8,11-13,16H,1,3-6H2,2H3/t8-,11+,12-,13+,15-/m1/s1
InChIKeyLKDRIEFYPIJMMW-BOOWFZGHSA-N
MW246.31 g/mol
LogP1.82
Rot. Bonds1

About (1S,7S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one

(1S,7S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one (PubChem CID 118707475) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (1S,7S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one.

Molecular Properties

Compound Name(1S,7S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one
PubChem CID118707475
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(1S,7S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one
SMILESC=C1[C@H]2C[C@H]2[C@]2(C)C[C@@H]3OC(=O)C(CO)=C3C[C@@H]12
InChIInChI=1S/C15H18O3/c1-7-8-3-12(8)15(2)5-13-9(4-11(7)15)10(6-16)14(17)18-13/h8,11-13,16H,1,3-6H2,2H3/t8-,11+,12-,13+,15-/m1/s1
InChIKeyLKDRIEFYPIJMMW-BOOWFZGHSA-N
XLogP1.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R,8aS)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one
CID 146116106
13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-1(13),3-dien-5-one
CID 75597583
(3aR,5S,5aS,6S,8S,8aS)-6,8-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one
CID 122401485
(1R,7S,9S,10R,12S,13R)-13-hydroxy-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one
CID 50993900
(4aR,8R,8aR,9aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
CID 51692910
(4aR,8S,8aR,9aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
CID 51692908
7-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
CID 5316022
(4aR,8S,8aR,9aS)-8-hydroxy-3,8a-dimethyl-4a,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,5-dione
CID 71573616
(4aS,8S,8aR,9aS)-3,8a-dimethyl-5-methylidene-8-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
CID 15939630
(4aS,8S,8aR,9aS)-3,8a-dimethyl-5-methylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
CID 11546034
(3aS,4aR,5R,5aS,6aS)-5a-methyl-3-methylidene-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one
CID 11776781
(3aR,4aS,5R,5aR,6aR)-5a-methyl-3-methylidene-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one
CID 124708380

Frequently Asked Questions

What is the IUPAC name of (1S,7S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one?
The IUPAC name of (1S,7S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one (CID 118707475) is (1S,7S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one.
What is the SMILES notation for (1S,7S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one?
The canonical SMILES for (1S,7S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one is C=C1[C@H]2C[C@H]2[C@]2(C)C[C@@H]3OC(=O)C(CO)=C3C[C@@H]12.
What is the InChIKey of (1S,7S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one?
The InChIKey is LKDRIEFYPIJMMW-BOOWFZGHSA-N. The full InChI is InChI=1S/C15H18O3/c1-7-8-3-12(8)15(2)5-13-9(4-11(7)15)10(6-16)14(17)18-13/h8,11-13,16H,1,3-6H2,2H3/t8-,11+,12-,13+,15-/m1/s1.
What are the key properties of (1S,7S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one?
(1S,7S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one has a molecular weight of 246.31 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one is sourced from PubChem (CID 118707475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).