(1S,4S,8S,9R,12S,17R)-6,9-dihydroxy-10-(hydroxymethyl)-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-dien-18-one

C21H28O6 — CID 88576284

IUPAC(1S,4S,8S,9R,12S,17R)-6,9-dihydroxy-10-(hydroxymethyl)-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-dien-18-one
SMILESCC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@@]24OC(O)O[C@@H]14)C1C(C[C@H]3C)C1(C)C
InChIInChI=1S/C21H28O6/c1-9-7-20-10(2)5-13-14(19(13,3)4)12(16(20)24)6-11(8-22)15(23)21(20)17(9)26-18(25)27-21/h6-7,10,12-15,17-18,22-23,25H,5,8H2,1-4H3/t10-,12+,13?,14?,15-,17+,18?,20+,21+/m1/s1
InChIKeyACFZOQUFODBPQG-HBJDXGGBSA-N
MW376.45 g/mol
LogP1.15
Rot. Bonds1

About (1S,4S,8S,9R,12S,17R)-6,9-dihydroxy-10-(hydroxymethyl)-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-dien-18-one

(1S,4S,8S,9R,12S,17R)-6,9-dihydroxy-10-(hydroxymethyl)-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-dien-18-one (PubChem CID 88576284) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is (1S,4S,8S,9R,12S,17R)-6,9-dihydroxy-10-(hydroxymethyl)-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-dien-18-one.

Molecular Properties

Compound Name(1S,4S,8S,9R,12S,17R)-6,9-dihydroxy-10-(hydroxymethyl)-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-dien-18-one
PubChem CID88576284
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name(1S,4S,8S,9R,12S,17R)-6,9-dihydroxy-10-(hydroxymethyl)-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-dien-18-one
SMILESCC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@@]24OC(O)O[C@@H]14)C1C(C[C@H]3C)C1(C)C
InChIInChI=1S/C21H28O6/c1-9-7-20-10(2)5-13-14(19(13,3)4)12(16(20)24)6-11(8-22)15(23)21(20)17(9)26-18(25)27-21/h6-7,10,12-15,17-18,22-23,25H,5,8H2,1-4H3/t10-,12+,13?,14?,15-,17+,18?,20+,21+/m1/s1
InChIKeyACFZOQUFODBPQG-HBJDXGGBSA-N
XLogP1.15
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,4S,8S,9R,12S,17R)-6,9-dihydroxy-10-(hydroxymethyl)-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-dien-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,8S,9R,12S,17R)-6,9-dihydroxy-10-(hydroxymethyl)-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-dien-18-one?
The IUPAC name of (1S,4S,8S,9R,12S,17R)-6,9-dihydroxy-10-(hydroxymethyl)-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-dien-18-one (CID 88576284) is (1S,4S,8S,9R,12S,17R)-6,9-dihydroxy-10-(hydroxymethyl)-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-dien-18-one.
What is the SMILES notation for (1S,4S,8S,9R,12S,17R)-6,9-dihydroxy-10-(hydroxymethyl)-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-dien-18-one?
The canonical SMILES for (1S,4S,8S,9R,12S,17R)-6,9-dihydroxy-10-(hydroxymethyl)-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-dien-18-one is CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@@]24OC(O)O[C@@H]14)C1C(C[C@H]3C)C1(C)C.
What is the InChIKey of (1S,4S,8S,9R,12S,17R)-6,9-dihydroxy-10-(hydroxymethyl)-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-dien-18-one?
The InChIKey is ACFZOQUFODBPQG-HBJDXGGBSA-N. The full InChI is InChI=1S/C21H28O6/c1-9-7-20-10(2)5-13-14(19(13,3)4)12(16(20)24)6-11(8-22)15(23)21(20)17(9)26-18(25)27-21/h6-7,10,12-15,17-18,22-23,25H,5,8H2,1-4H3/t10-,12+,13?,14?,15-,17+,18?,20+,21+/m1/s1.
What are the key properties of (1S,4S,8S,9R,12S,17R)-6,9-dihydroxy-10-(hydroxymethyl)-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-dien-18-one?
(1S,4S,8S,9R,12S,17R)-6,9-dihydroxy-10-(hydroxymethyl)-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-dien-18-one has a molecular weight of 376.45 g/mol, XLogP of 1.15, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,8S,9R,12S,17R)-6,9-dihydroxy-10-(hydroxymethyl)-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-dien-18-one is sourced from PubChem (CID 88576284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).