(1R,4S,5S,8S,12R)-5,12-dihydroxy-1,7,8-trimethyl-3,10-dioxatetracyclo[6.4.1.04,13.09,11]tridec-6-en-2-one

C14H18O5 — CID 102296026

IUPAC(1R,4S,5S,8S,12R)-5,12-dihydroxy-1,7,8-trimethyl-3,10-dioxatetracyclo[6.4.1.04,13.09,11]tridec-6-en-2-one
SMILESCC1=C[C@H](O)C2OC(=O)[C@]3(C)C2[C@]1(C)C1OC1[C@@H]3O
InChIInChI=1S/C14H18O5/c1-5-4-6(15)7-9-13(5,2)11-8(18-11)10(16)14(9,3)12(17)19-7/h4,6-11,15-16H,1-3H3/t6-,7?,8?,9?,10-,11?,13+,14+/m0/s1
InChIKeyQJBKJWZHXANMBE-NQRLZQKXSA-N
MW266.29 g/mol
LogP0.00
Rot. Bonds

About (1R,4S,5S,8S,12R)-5,12-dihydroxy-1,7,8-trimethyl-3,10-dioxatetracyclo[6.4.1.04,13.09,11]tridec-6-en-2-one

(1R,4S,5S,8S,12R)-5,12-dihydroxy-1,7,8-trimethyl-3,10-dioxatetracyclo[6.4.1.04,13.09,11]tridec-6-en-2-one (PubChem CID 102296026) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is (1R,4S,5S,8S,12R)-5,12-dihydroxy-1,7,8-trimethyl-3,10-dioxatetracyclo[6.4.1.04,13.09,11]tridec-6-en-2-one.

Molecular Properties

Compound Name(1R,4S,5S,8S,12R)-5,12-dihydroxy-1,7,8-trimethyl-3,10-dioxatetracyclo[6.4.1.04,13.09,11]tridec-6-en-2-one
PubChem CID102296026
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name(1R,4S,5S,8S,12R)-5,12-dihydroxy-1,7,8-trimethyl-3,10-dioxatetracyclo[6.4.1.04,13.09,11]tridec-6-en-2-one
SMILESCC1=C[C@H](O)C2OC(=O)[C@]3(C)C2[C@]1(C)C1OC1[C@@H]3O
InChIInChI=1S/C14H18O5/c1-5-4-6(15)7-9-13(5,2)11-8(18-11)10(16)14(9,3)12(17)19-7/h4,6-11,15-16H,1-3H3/t6-,7?,8?,9?,10-,11?,13+,14+/m0/s1
InChIKeyQJBKJWZHXANMBE-NQRLZQKXSA-N
XLogP0.00
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,4S,5S,8S,12R)-5,12-dihydroxy-1,7,8-trimethyl-3,10-dioxatetracyclo[6.4.1.04,13.09,11]tridec-6-en-2-one with MolForge

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Related Compounds

(1S,2R,5S,6S,9R,10R,17S)-5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione
CID 6713066
5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.6.1.02,4.06,16.011,15]hexadec-11(15)-ene-7,14-dione
CID 163024681
(1S,2S,4R,5R,6R,9R,17S)-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-10,15-diene-7,14-dione
CID 162920954
(1S,2R,4S,5R,10S,11R,13S,14R,15R,18R)-5-[(2S)-1,2-dihydroxypropan-2-yl]-14-hydroxy-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
CID 101289526
(1S,2R,4R,5R,10S,11R,13S,14R,15R,18R)-14-hydroxy-5-(1-hydroxypropan-2-yl)-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
CID 101285181
(1S,2R,4S,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-5-[(2R)-2-hydroxy-1-methylsulfinylpropan-2-yl]-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
CID 101470114
(1S,2S,5S,6R)-12-ethyl-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione
CID 122504351
(2R,4S,5R,10S,11R,13S,14R,15R)-14-hydroxy-10,15-dimethyl-5-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
CID 146028639
(1S,8R,9S,12R,13R,14R,15R,16S)-15-chloro-8,13,14-trihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione
CID 11429458
[(1S,2R,4S,5R,10S,11R,13R,14R,15R,18R)-10,15-dimethyl-7,16-dioxo-5-(1-propanoyloxyethyl)-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-en-14-yl] propanoate
CID 102194128
(1R,9R,10S,11R,13R,14S)-10,14-dihydroxy-1,6,10-trimethyl-4,12-dioxatetracyclo[7.5.0.03,7.011,13]tetradeca-2,6-dien-5-one
CID 163028767
methyl 2-[(1R,2S,4S,6R,9R,10S,11R,16R)-6-(furan-3-yl)-7,9,11,16-tetramethyl-12,17-dioxo-3,18-dioxahexacyclo[9.7.1.02,9.04,8.013,15.016,19]nonadec-7-en-10-yl]acetate
CID 139317709

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,8S,12R)-5,12-dihydroxy-1,7,8-trimethyl-3,10-dioxatetracyclo[6.4.1.04,13.09,11]tridec-6-en-2-one?
The IUPAC name of (1R,4S,5S,8S,12R)-5,12-dihydroxy-1,7,8-trimethyl-3,10-dioxatetracyclo[6.4.1.04,13.09,11]tridec-6-en-2-one (CID 102296026) is (1R,4S,5S,8S,12R)-5,12-dihydroxy-1,7,8-trimethyl-3,10-dioxatetracyclo[6.4.1.04,13.09,11]tridec-6-en-2-one.
What is the SMILES notation for (1R,4S,5S,8S,12R)-5,12-dihydroxy-1,7,8-trimethyl-3,10-dioxatetracyclo[6.4.1.04,13.09,11]tridec-6-en-2-one?
The canonical SMILES for (1R,4S,5S,8S,12R)-5,12-dihydroxy-1,7,8-trimethyl-3,10-dioxatetracyclo[6.4.1.04,13.09,11]tridec-6-en-2-one is CC1=C[C@H](O)C2OC(=O)[C@]3(C)C2[C@]1(C)C1OC1[C@@H]3O.
What is the InChIKey of (1R,4S,5S,8S,12R)-5,12-dihydroxy-1,7,8-trimethyl-3,10-dioxatetracyclo[6.4.1.04,13.09,11]tridec-6-en-2-one?
The InChIKey is QJBKJWZHXANMBE-NQRLZQKXSA-N. The full InChI is InChI=1S/C14H18O5/c1-5-4-6(15)7-9-13(5,2)11-8(18-11)10(16)14(9,3)12(17)19-7/h4,6-11,15-16H,1-3H3/t6-,7?,8?,9?,10-,11?,13+,14+/m0/s1.
What are the key properties of (1R,4S,5S,8S,12R)-5,12-dihydroxy-1,7,8-trimethyl-3,10-dioxatetracyclo[6.4.1.04,13.09,11]tridec-6-en-2-one?
(1R,4S,5S,8S,12R)-5,12-dihydroxy-1,7,8-trimethyl-3,10-dioxatetracyclo[6.4.1.04,13.09,11]tridec-6-en-2-one has a molecular weight of 266.29 g/mol, XLogP of 0.00, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,8S,12R)-5,12-dihydroxy-1,7,8-trimethyl-3,10-dioxatetracyclo[6.4.1.04,13.09,11]tridec-6-en-2-one is sourced from PubChem (CID 102296026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).