(1S,2R,4S,5S,6S,7S,10Z,13S,14S)-5,6-dihydroxy-7,11-dimethyl-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.12,6.01,14]octadec-10-ene-9,16-dione

C20H26O7 — CID 100951298

IUPAC(1S,2R,4S,5S,6S,7S,10Z,13S,14S)-5,6-dihydroxy-7,11-dimethyl-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.12,6.01,14]octadec-10-ene-9,16-dione
SMILESC=C(C)[C@@H]1C[C@H]2O[C@@](O)([C@@H](C)CC(=O)/C=C(/C)C[C@@H]3OC(=O)[C@]24O[C@@H]34)[C@H]1O
InChIInChI=1S/C20H26O7/c1-9(2)13-8-15-19-17(27-19)14(25-18(19)23)6-10(3)5-12(21)7-11(4)20(24,26-15)16(13)22/h5,11,13-17,22,24H,1,6-8H2,2-4H3/b10-5-/t11-,13-,14-,15+,16-,17-,19-,20-/m0/s1
InChIKeySRJWOBPDIGLBCT-OHTJROLXSA-N
MW378.42 g/mol
LogP1.03
Rot. Bonds1

About (1S,2R,4S,5S,6S,7S,10Z,13S,14S)-5,6-dihydroxy-7,11-dimethyl-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.12,6.01,14]octadec-10-ene-9,16-dione

(1S,2R,4S,5S,6S,7S,10Z,13S,14S)-5,6-dihydroxy-7,11-dimethyl-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.12,6.01,14]octadec-10-ene-9,16-dione (PubChem CID 100951298) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is (1S,2R,4S,5S,6S,7S,10Z,13S,14S)-5,6-dihydroxy-7,11-dimethyl-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.12,6.01,14]octadec-10-ene-9,16-dione.

Molecular Properties

Compound Name(1S,2R,4S,5S,6S,7S,10Z,13S,14S)-5,6-dihydroxy-7,11-dimethyl-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.12,6.01,14]octadec-10-ene-9,16-dione
PubChem CID100951298
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Name(1S,2R,4S,5S,6S,7S,10Z,13S,14S)-5,6-dihydroxy-7,11-dimethyl-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.12,6.01,14]octadec-10-ene-9,16-dione
SMILESC=C(C)[C@@H]1C[C@H]2O[C@@](O)([C@@H](C)CC(=O)/C=C(/C)C[C@@H]3OC(=O)[C@]24O[C@@H]34)[C@H]1O
InChIInChI=1S/C20H26O7/c1-9(2)13-8-15-19-17(27-19)14(25-18(19)23)6-10(3)5-12(21)7-11(4)20(24,26-15)16(13)22/h5,11,13-17,22,24H,1,6-8H2,2-4H3/b10-5-/t11-,13-,14-,15+,16-,17-,19-,20-/m0/s1
InChIKeySRJWOBPDIGLBCT-OHTJROLXSA-N
XLogP1.03
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,4S,5S,6S,7S,10Z,13S,14S)-5,6-dihydroxy-7,11-dimethyl-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.12,6.01,14]octadec-10-ene-9,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5S,6S,7S,10Z,13S,14S)-5,6-dihydroxy-7,11-dimethyl-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.12,6.01,14]octadec-10-ene-9,16-dione?
The IUPAC name of (1S,2R,4S,5S,6S,7S,10Z,13S,14S)-5,6-dihydroxy-7,11-dimethyl-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.12,6.01,14]octadec-10-ene-9,16-dione (CID 100951298) is (1S,2R,4S,5S,6S,7S,10Z,13S,14S)-5,6-dihydroxy-7,11-dimethyl-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.12,6.01,14]octadec-10-ene-9,16-dione.
What is the SMILES notation for (1S,2R,4S,5S,6S,7S,10Z,13S,14S)-5,6-dihydroxy-7,11-dimethyl-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.12,6.01,14]octadec-10-ene-9,16-dione?
The canonical SMILES for (1S,2R,4S,5S,6S,7S,10Z,13S,14S)-5,6-dihydroxy-7,11-dimethyl-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.12,6.01,14]octadec-10-ene-9,16-dione is C=C(C)[C@@H]1C[C@H]2O[C@@](O)([C@@H](C)CC(=O)/C=C(/C)C[C@@H]3OC(=O)[C@]24O[C@@H]34)[C@H]1O.
What is the InChIKey of (1S,2R,4S,5S,6S,7S,10Z,13S,14S)-5,6-dihydroxy-7,11-dimethyl-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.12,6.01,14]octadec-10-ene-9,16-dione?
The InChIKey is SRJWOBPDIGLBCT-OHTJROLXSA-N. The full InChI is InChI=1S/C20H26O7/c1-9(2)13-8-15-19-17(27-19)14(25-18(19)23)6-10(3)5-12(21)7-11(4)20(24,26-15)16(13)22/h5,11,13-17,22,24H,1,6-8H2,2-4H3/b10-5-/t11-,13-,14-,15+,16-,17-,19-,20-/m0/s1.
What are the key properties of (1S,2R,4S,5S,6S,7S,10Z,13S,14S)-5,6-dihydroxy-7,11-dimethyl-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.12,6.01,14]octadec-10-ene-9,16-dione?
(1S,2R,4S,5S,6S,7S,10Z,13S,14S)-5,6-dihydroxy-7,11-dimethyl-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.12,6.01,14]octadec-10-ene-9,16-dione has a molecular weight of 378.42 g/mol, XLogP of 1.03, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5S,6S,7S,10Z,13S,14S)-5,6-dihydroxy-7,11-dimethyl-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.12,6.01,14]octadec-10-ene-9,16-dione is sourced from PubChem (CID 100951298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).