(1S,3R,7R,9S,10S,12R,14S)-12,14-dihydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-5-one

C15H22O5 — CID 162889809

IUPAC(1S,3R,7R,9S,10S,12R,14S)-12,14-dihydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-5-one
SMILESC=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C[C@H](O)O[C@H](O)[C@@]3(C)C[C@H]12
InChIInChI=1S/C15H22O5/c1-7-4-11-9(8(2)13(17)19-11)6-15(3)10(7)5-12(16)20-14(15)18/h7,9-12,14,16,18H,2,4-6H2,1,3H3/t7-,9+,10-,11+,12+,14-,15-/m0/s1
InChIKeyPYINVOHSOZSEPB-AIQYGAEMSA-N
MW282.34 g/mol
LogP1.19
Rot. Bonds

About (1S,3R,7R,9S,10S,12R,14S)-12,14-dihydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-5-one

(1S,3R,7R,9S,10S,12R,14S)-12,14-dihydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-5-one (PubChem CID 162889809) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (1S,3R,7R,9S,10S,12R,14S)-12,14-dihydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-5-one.

Molecular Properties

Compound Name(1S,3R,7R,9S,10S,12R,14S)-12,14-dihydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-5-one
PubChem CID162889809
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(1S,3R,7R,9S,10S,12R,14S)-12,14-dihydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-5-one
SMILESC=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C[C@H](O)O[C@H](O)[C@@]3(C)C[C@H]12
InChIInChI=1S/C15H22O5/c1-7-4-11-9(8(2)13(17)19-11)6-15(3)10(7)5-12(16)20-14(15)18/h7,9-12,14,16,18H,2,4-6H2,1,3H3/t7-,9+,10-,11+,12+,14-,15-/m0/s1
InChIKeyPYINVOHSOZSEPB-AIQYGAEMSA-N
XLogP1.19
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3R,7R,9S,10S,12R,14S)-12,14-dihydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-5-one with MolForge

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Related Compounds

(1S,3R,7R,9S,10S,12S,14S)-12,14-dihydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-5-one
CID 163189112
14-hydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradec-11-en-5-one
CID 14488519
(3aR,5S,5aR,8S,8aS,9aR)-8,8a-dihydroxy-5,8-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-2-one
CID 163023391
(3aR,5S,5aS,8aR,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione
CID 24893981
(3aS,5R,8aR,9aS)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione
CID 135022024
(3aR,5S,5aS,8S,8aS,9aS)-8-hydroxy-8a-(hydroxymethyl)-5-methyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one
CID 50987474
[(3aR,5S,5aS,6S,8R,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate
CID 162975950
(1S,3R,7S,9S,10S,13R)-9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one
CID 14313754
(3aS,5S,5aS)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
CID 148825887
(1S,3R,7R,9R,10R,12R,14R)-9,14-dimethyl-4-methylidene-6,11-dioxatetracyclo[7.5.0.03,7.010,12]tetradecane-5,13-dione
CID 101320208
[(1S,3R,7S,9R,10S,11R,14S)-11-hydroxy-1,9-dimethyl-4-methylidene-5-oxo-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-14-yl] 2-methylbutanoate
CID 14488518
(1S,3R,7R,9R,10S,11R)-9-methyl-4-methylidene-6,12-dioxatetracyclo[9.2.2.01,10.03,7]pentadecane-5,14-dione
CID 5462436

Frequently Asked Questions

What is the IUPAC name of (1S,3R,7R,9S,10S,12R,14S)-12,14-dihydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-5-one?
The IUPAC name of (1S,3R,7R,9S,10S,12R,14S)-12,14-dihydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-5-one (CID 162889809) is (1S,3R,7R,9S,10S,12R,14S)-12,14-dihydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-5-one.
What is the SMILES notation for (1S,3R,7R,9S,10S,12R,14S)-12,14-dihydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-5-one?
The canonical SMILES for (1S,3R,7R,9S,10S,12R,14S)-12,14-dihydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-5-one is C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C[C@H](O)O[C@H](O)[C@@]3(C)C[C@H]12.
What is the InChIKey of (1S,3R,7R,9S,10S,12R,14S)-12,14-dihydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-5-one?
The InChIKey is PYINVOHSOZSEPB-AIQYGAEMSA-N. The full InChI is InChI=1S/C15H22O5/c1-7-4-11-9(8(2)13(17)19-11)6-15(3)10(7)5-12(16)20-14(15)18/h7,9-12,14,16,18H,2,4-6H2,1,3H3/t7-,9+,10-,11+,12+,14-,15-/m0/s1.
What are the key properties of (1S,3R,7R,9S,10S,12R,14S)-12,14-dihydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-5-one?
(1S,3R,7R,9S,10S,12R,14S)-12,14-dihydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-5-one has a molecular weight of 282.34 g/mol, XLogP of 1.19, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7R,9S,10S,12R,14S)-12,14-dihydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-5-one is sourced from PubChem (CID 162889809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).