(3R,6S,7R,8S,11R,12R,13R)-6,7-dihydroxy-3-methoxy-12-methyl-13-prop-1-en-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridec-4-en-9-one

C16H20O6 — CID 132519201

IUPAC(3R,6S,7R,8S,11R,12R,13R)-6,7-dihydroxy-3-methoxy-12-methyl-13-prop-1-en-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridec-4-en-9-one
SMILESC=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@@H](O)C=C3[C@H](OC)OC2[C@@]31C
InChIInChI=1S/C16H20O6/c1-6(2)9-10-13(18)21-11(9)12-15(3)7(14(20-4)22-12)5-8(17)16(10,15)19/h5,8-12,14,17,19H,1H2,2-4H3/t8-,9-,10+,11+,12?,14+,15+,16+/m0/s1
InChIKeyMPFVQTUWQUCGAI-RWMNFBRZSA-N
MW308.33 g/mol
LogP0.14
Rot. Bonds2

About (3R,6S,7R,8S,11R,12R,13R)-6,7-dihydroxy-3-methoxy-12-methyl-13-prop-1-en-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridec-4-en-9-one

(3R,6S,7R,8S,11R,12R,13R)-6,7-dihydroxy-3-methoxy-12-methyl-13-prop-1-en-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridec-4-en-9-one (PubChem CID 132519201) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is (3R,6S,7R,8S,11R,12R,13R)-6,7-dihydroxy-3-methoxy-12-methyl-13-prop-1-en-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridec-4-en-9-one.

Molecular Properties

Compound Name(3R,6S,7R,8S,11R,12R,13R)-6,7-dihydroxy-3-methoxy-12-methyl-13-prop-1-en-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridec-4-en-9-one
PubChem CID132519201
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name(3R,6S,7R,8S,11R,12R,13R)-6,7-dihydroxy-3-methoxy-12-methyl-13-prop-1-en-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridec-4-en-9-one
SMILESC=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@@H](O)C=C3[C@H](OC)OC2[C@@]31C
InChIInChI=1S/C16H20O6/c1-6(2)9-10-13(18)21-11(9)12-15(3)7(14(20-4)22-12)5-8(17)16(10,15)19/h5,8-12,14,17,19H,1H2,2-4H3/t8-,9-,10+,11+,12?,14+,15+,16+/m0/s1
InChIKeyMPFVQTUWQUCGAI-RWMNFBRZSA-N
XLogP0.14
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,6S,7R,8S,11R,12R,13R)-6,7-dihydroxy-3-methoxy-12-methyl-13-prop-1-en-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridec-4-en-9-one with MolForge

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Related Compounds

(1S,2R,3S,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-11-one
CID 162976968
[(2R,6R,7R)-2-hydroxy-7-methyl-11-oxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-8-yl] acetate
CID 129317023
(1S,2R,3S,3'S,5R,6S,7R,8S,9R,12R)-2,3',8-trihydroxy-3'-[(1S)-1-methoxyethyl]-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione
CID 154585488
1-hydroxy-12-methyl-14-prop-1-en-2-yl-4,7,10-trioxatetracyclo[7.3.1.12,5.06,12]tetradecane-3,8-dione
CID 4690470
(3R,5S)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 155929809
(3R,5S,8S,9R,12S,13R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 88590523
1-(2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl)ethyl tetradecanoate
CID 163126339
1-(2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl)ethyl hexadecanoate
CID 163155666
(1R,3R,5S,8S,9R,12S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione;(1R,3R,5S,8S,9R,12S,13R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 155899911
(1R,8S,9S,12R,13R,14R)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione;(1R,8S,9S,12R,13R,14S)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 146030216
(1R,3R,8S,9R,12S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione;(1R,3R,8S,9R,12S,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
CID 57402144
(1S,2R,6S,8S,11R)-2-hydroxy-6-methyl-5-methylidene-11-prop-1-en-2-yl-9-oxatricyclo[6.2.1.02,6]undecan-10-one
CID 177426839

Frequently Asked Questions

What is the IUPAC name of (3R,6S,7R,8S,11R,12R,13R)-6,7-dihydroxy-3-methoxy-12-methyl-13-prop-1-en-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridec-4-en-9-one?
The IUPAC name of (3R,6S,7R,8S,11R,12R,13R)-6,7-dihydroxy-3-methoxy-12-methyl-13-prop-1-en-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridec-4-en-9-one (CID 132519201) is (3R,6S,7R,8S,11R,12R,13R)-6,7-dihydroxy-3-methoxy-12-methyl-13-prop-1-en-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridec-4-en-9-one.
What is the SMILES notation for (3R,6S,7R,8S,11R,12R,13R)-6,7-dihydroxy-3-methoxy-12-methyl-13-prop-1-en-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridec-4-en-9-one?
The canonical SMILES for (3R,6S,7R,8S,11R,12R,13R)-6,7-dihydroxy-3-methoxy-12-methyl-13-prop-1-en-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridec-4-en-9-one is C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@@H](O)C=C3[C@H](OC)OC2[C@@]31C.
What is the InChIKey of (3R,6S,7R,8S,11R,12R,13R)-6,7-dihydroxy-3-methoxy-12-methyl-13-prop-1-en-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridec-4-en-9-one?
The InChIKey is MPFVQTUWQUCGAI-RWMNFBRZSA-N. The full InChI is InChI=1S/C16H20O6/c1-6(2)9-10-13(18)21-11(9)12-15(3)7(14(20-4)22-12)5-8(17)16(10,15)19/h5,8-12,14,17,19H,1H2,2-4H3/t8-,9-,10+,11+,12?,14+,15+,16+/m0/s1.
What are the key properties of (3R,6S,7R,8S,11R,12R,13R)-6,7-dihydroxy-3-methoxy-12-methyl-13-prop-1-en-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridec-4-en-9-one?
(3R,6S,7R,8S,11R,12R,13R)-6,7-dihydroxy-3-methoxy-12-methyl-13-prop-1-en-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridec-4-en-9-one has a molecular weight of 308.33 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,7R,8S,11R,12R,13R)-6,7-dihydroxy-3-methoxy-12-methyl-13-prop-1-en-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridec-4-en-9-one is sourced from PubChem (CID 132519201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).