(1S,4S,8S,9R,12S,13R,15R,17R)-9-hydroxy-10-(hydroxymethyl)-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-diene-6,18-dione

C21H26O6 — CID 12020879

IUPAC(1S,4S,8S,9R,12S,13R,15R,17R)-9-hydroxy-10-(hydroxymethyl)-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-diene-6,18-dione
SMILESCC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@@]24OC(=O)O[C@@H]14)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C21H26O6/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/h6-7,10,12-15,17,22-23H,5,8H2,1-4H3/t10-,12+,13-,14+,15-,17+,20+,21+/m1/s1
InChIKeyTVZHSJOSQQVAMG-WJIZMMCPSA-N
MW374.43 g/mol
LogP2.00
Rot. Bonds1

About (1S,4S,8S,9R,12S,13R,15R,17R)-9-hydroxy-10-(hydroxymethyl)-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-diene-6,18-dione

(1S,4S,8S,9R,12S,13R,15R,17R)-9-hydroxy-10-(hydroxymethyl)-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-diene-6,18-dione (PubChem CID 12020879) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is (1S,4S,8S,9R,12S,13R,15R,17R)-9-hydroxy-10-(hydroxymethyl)-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-diene-6,18-dione.

Molecular Properties

Compound Name(1S,4S,8S,9R,12S,13R,15R,17R)-9-hydroxy-10-(hydroxymethyl)-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-diene-6,18-dione
PubChem CID12020879
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name(1S,4S,8S,9R,12S,13R,15R,17R)-9-hydroxy-10-(hydroxymethyl)-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-diene-6,18-dione
SMILESCC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@@]24OC(=O)O[C@@H]14)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C21H26O6/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/h6-7,10,12-15,17,22-23H,5,8H2,1-4H3/t10-,12+,13-,14+,15-,17+,20+,21+/m1/s1
InChIKeyTVZHSJOSQQVAMG-WJIZMMCPSA-N
XLogP2.00
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,4S,8S,9R,12S,13R,15R,17R)-9-hydroxy-10-(hydroxymethyl)-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-diene-6,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,8S,9R,12S,13R,15R,17R)-9-hydroxy-10-(hydroxymethyl)-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-diene-6,18-dione?
The IUPAC name of (1S,4S,8S,9R,12S,13R,15R,17R)-9-hydroxy-10-(hydroxymethyl)-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-diene-6,18-dione (CID 12020879) is (1S,4S,8S,9R,12S,13R,15R,17R)-9-hydroxy-10-(hydroxymethyl)-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-diene-6,18-dione.
What is the SMILES notation for (1S,4S,8S,9R,12S,13R,15R,17R)-9-hydroxy-10-(hydroxymethyl)-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-diene-6,18-dione?
The canonical SMILES for (1S,4S,8S,9R,12S,13R,15R,17R)-9-hydroxy-10-(hydroxymethyl)-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-diene-6,18-dione is CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@@]24OC(=O)O[C@@H]14)[C@H]1[C@@H](C[C@H]3C)C1(C)C.
What is the InChIKey of (1S,4S,8S,9R,12S,13R,15R,17R)-9-hydroxy-10-(hydroxymethyl)-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-diene-6,18-dione?
The InChIKey is TVZHSJOSQQVAMG-WJIZMMCPSA-N. The full InChI is InChI=1S/C21H26O6/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/h6-7,10,12-15,17,22-23H,5,8H2,1-4H3/t10-,12+,13-,14+,15-,17+,20+,21+/m1/s1.
What are the key properties of (1S,4S,8S,9R,12S,13R,15R,17R)-9-hydroxy-10-(hydroxymethyl)-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-diene-6,18-dione?
(1S,4S,8S,9R,12S,13R,15R,17R)-9-hydroxy-10-(hydroxymethyl)-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-diene-6,18-dione has a molecular weight of 374.43 g/mol, XLogP of 2.00, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,8S,9R,12S,13R,15R,17R)-9-hydroxy-10-(hydroxymethyl)-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadeca-2,10-diene-6,18-dione is sourced from PubChem (CID 12020879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).