(1R,2S,6R,7S,10S,12R,14S)-7,10-dihydroxy-14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one

C15H18O5 — CID 100955713

IUPAC(1R,2S,6R,7S,10S,12R,14S)-7,10-dihydroxy-14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@@H](O)CC(=C)[C@]1(O)C[C@H]3O[C@@]3(C)[C@H]21
InChIInChI=1S/C15H18O5/c1-6-4-8(16)10-7(2)13(17)19-11(10)12-14(3)9(20-14)5-15(6,12)18/h8-12,16,18H,1-2,4-5H2,3H3/t8-,9+,10+,11-,12-,14+,15+/m0/s1
InChIKeyAHTLNYYIAWQJGO-LMGGXVIJSA-N
MW278.30 g/mol
LogP0.31
Rot. Bonds

About (1R,2S,6R,7S,10S,12R,14S)-7,10-dihydroxy-14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one

(1R,2S,6R,7S,10S,12R,14S)-7,10-dihydroxy-14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one (PubChem CID 100955713) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is (1R,2S,6R,7S,10S,12R,14S)-7,10-dihydroxy-14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one.

Molecular Properties

Compound Name(1R,2S,6R,7S,10S,12R,14S)-7,10-dihydroxy-14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one
PubChem CID100955713
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(1R,2S,6R,7S,10S,12R,14S)-7,10-dihydroxy-14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@@H](O)CC(=C)[C@]1(O)C[C@H]3O[C@@]3(C)[C@H]21
InChIInChI=1S/C15H18O5/c1-6-4-8(16)10-7(2)13(17)19-11(10)12-14(3)9(20-14)5-15(6,12)18/h8-12,16,18H,1-2,4-5H2,3H3/t8-,9+,10+,11-,12-,14+,15+/m0/s1
InChIKeyAHTLNYYIAWQJGO-LMGGXVIJSA-N
XLogP0.31
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 10470746
(3aR,4S,5aR,9R,9aS,9bS)-4,9-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-2,6-dione
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11-hydroxy-1,10-dimethyl-6-methylidene-4,13-dioxatetracyclo[10.1.1.02,11.03,7]tetradec-9-en-5-one
CID 75072242
(1S,2R,4R,7E,11E,14S,15R)-14-hydroxy-4,8,12-trimethyl-16-methylidene-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-17-one
CID 101318122
(1R,3S,6S,10S,11S,12S,14R)-3,12-dimethyl-7-methylidene-2,9,13-trioxapentacyclo[9.4.0.01,3.06,10.012,14]pentadecan-8-one
CID 10912307
(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
2-[(6S,7R)-6-ethenyl-4-hydroxy-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl]prop-2-enal
CID 6711888
(3aR,4R,5aR,9aR,9bR)-4-hydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 162874132
(1R,3S,5S,6R,10S,11R)-5-hydroxy-3,12-dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-ene-8,14-dione
CID 155514648
[(3aR,4S,6aS,8S,9S,9aR,9bS)-8-chloro-6a,9-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-3a,4,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate
CID 11199095
(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 (1R,2S,6R,7S,10S,12R,14S)-7,10-dihydroxy-14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one?
The IUPAC name of (1R,2S,6R,7S,10S,12R,14S)-7,10-dihydroxy-14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one (CID 100955713) is (1R,2S,6R,7S,10S,12R,14S)-7,10-dihydroxy-14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one.
What is the SMILES notation for (1R,2S,6R,7S,10S,12R,14S)-7,10-dihydroxy-14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one?
The canonical SMILES for (1R,2S,6R,7S,10S,12R,14S)-7,10-dihydroxy-14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one is C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)CC(=C)[C@]1(O)C[C@H]3O[C@@]3(C)[C@H]21.
What is the InChIKey of (1R,2S,6R,7S,10S,12R,14S)-7,10-dihydroxy-14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one?
The InChIKey is AHTLNYYIAWQJGO-LMGGXVIJSA-N. The full InChI is InChI=1S/C15H18O5/c1-6-4-8(16)10-7(2)13(17)19-11(10)12-14(3)9(20-14)5-15(6,12)18/h8-12,16,18H,1-2,4-5H2,3H3/t8-,9+,10+,11-,12-,14+,15+/m0/s1.
What are the key properties of (1R,2S,6R,7S,10S,12R,14S)-7,10-dihydroxy-14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one?
(1R,2S,6R,7S,10S,12R,14S)-7,10-dihydroxy-14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one has a molecular weight of 278.30 g/mol, XLogP of 0.31, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S,10S,12R,14S)-7,10-dihydroxy-14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one is sourced from PubChem (CID 100955713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).