(1R,2S,4S,7R,8S,9R,10R,11S,12S,13S,17R,18R)-8,10-dihydroxy-1,5,9,18-tetramethyl-16,20-dioxahexacyclo[15.3.2.02,13.04,12.07,11.014,19]docosa-5,14(19)-dien-15-one

C24H32O5 — CID 163043271

IUPAC(1R,2S,4S,7R,8S,9R,10R,11S,12S,13S,17R,18R)-8,10-dihydroxy-1,5,9,18-tetramethyl-16,20-dioxahexacyclo[15.3.2.02,13.04,12.07,11.014,19]docosa-5,14(19)-dien-15-one
SMILESCC1=C[C@H]2[C@H](O)[C@H](C)[C@H](O)[C@H]2[C@@H]2[C@@H]3C4=C5O[C@](C)(CC[C@@H](OC4=O)[C@H]5C)[C@H]3C[C@H]12
InChIInChI=1S/C24H32O5/c1-9-7-13-17(21(26)11(3)20(13)25)16-12(9)8-14-18(16)19-22-10(2)15(28-23(19)27)5-6-24(14,4)29-22/h7,10-18,20-21,25-26H,5-6,8H2,1-4H3/t10-,11+,12-,13-,14+,15-,16-,17-,18-,20-,21+,24-/m1/s1
InChIKeyWMRQHSFWMFGIFW-DEQVCXSESA-N
MW400.52 g/mol
LogP2.82
Rot. Bonds

About (1R,2S,4S,7R,8S,9R,10R,11S,12S,13S,17R,18R)-8,10-dihydroxy-1,5,9,18-tetramethyl-16,20-dioxahexacyclo[15.3.2.02,13.04,12.07,11.014,19]docosa-5,14(19)-dien-15-one

(1R,2S,4S,7R,8S,9R,10R,11S,12S,13S,17R,18R)-8,10-dihydroxy-1,5,9,18-tetramethyl-16,20-dioxahexacyclo[15.3.2.02,13.04,12.07,11.014,19]docosa-5,14(19)-dien-15-one (PubChem CID 163043271) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is (1R,2S,4S,7R,8S,9R,10R,11S,12S,13S,17R,18R)-8,10-dihydroxy-1,5,9,18-tetramethyl-16,20-dioxahexacyclo[15.3.2.02,13.04,12.07,11.014,19]docosa-5,14(19)-dien-15-one.

Molecular Properties

Compound Name(1R,2S,4S,7R,8S,9R,10R,11S,12S,13S,17R,18R)-8,10-dihydroxy-1,5,9,18-tetramethyl-16,20-dioxahexacyclo[15.3.2.02,13.04,12.07,11.014,19]docosa-5,14(19)-dien-15-one
PubChem CID163043271
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name(1R,2S,4S,7R,8S,9R,10R,11S,12S,13S,17R,18R)-8,10-dihydroxy-1,5,9,18-tetramethyl-16,20-dioxahexacyclo[15.3.2.02,13.04,12.07,11.014,19]docosa-5,14(19)-dien-15-one
SMILESCC1=C[C@H]2[C@H](O)[C@H](C)[C@H](O)[C@H]2[C@@H]2[C@@H]3C4=C5O[C@](C)(CC[C@@H](OC4=O)[C@H]5C)[C@H]3C[C@H]12
InChIInChI=1S/C24H32O5/c1-9-7-13-17(21(26)11(3)20(13)25)16-12(9)8-14-18(16)19-22-10(2)15(28-23(19)27)5-6-24(14,4)29-22/h7,10-18,20-21,25-26H,5-6,8H2,1-4H3/t10-,11+,12-,13-,14+,15-,16-,17-,18-,20-,21+,24-/m1/s1
InChIKeyWMRQHSFWMFGIFW-DEQVCXSESA-N
XLogP2.82
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,4S,7R,8S,9R,10R,11S,12S,13S,17R,18R)-8,10-dihydroxy-1,5,9,18-tetramethyl-16,20-dioxahexacyclo[15.3.2.02,13.04,12.07,11.014,19]docosa-5,14(19)-dien-15-one with MolForge

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Related Compounds

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CID 162926261

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,7R,8S,9R,10R,11S,12S,13S,17R,18R)-8,10-dihydroxy-1,5,9,18-tetramethyl-16,20-dioxahexacyclo[15.3.2.02,13.04,12.07,11.014,19]docosa-5,14(19)-dien-15-one?
The IUPAC name of (1R,2S,4S,7R,8S,9R,10R,11S,12S,13S,17R,18R)-8,10-dihydroxy-1,5,9,18-tetramethyl-16,20-dioxahexacyclo[15.3.2.02,13.04,12.07,11.014,19]docosa-5,14(19)-dien-15-one (CID 163043271) is (1R,2S,4S,7R,8S,9R,10R,11S,12S,13S,17R,18R)-8,10-dihydroxy-1,5,9,18-tetramethyl-16,20-dioxahexacyclo[15.3.2.02,13.04,12.07,11.014,19]docosa-5,14(19)-dien-15-one.
What is the SMILES notation for (1R,2S,4S,7R,8S,9R,10R,11S,12S,13S,17R,18R)-8,10-dihydroxy-1,5,9,18-tetramethyl-16,20-dioxahexacyclo[15.3.2.02,13.04,12.07,11.014,19]docosa-5,14(19)-dien-15-one?
The canonical SMILES for (1R,2S,4S,7R,8S,9R,10R,11S,12S,13S,17R,18R)-8,10-dihydroxy-1,5,9,18-tetramethyl-16,20-dioxahexacyclo[15.3.2.02,13.04,12.07,11.014,19]docosa-5,14(19)-dien-15-one is CC1=C[C@H]2[C@H](O)[C@H](C)[C@H](O)[C@H]2[C@@H]2[C@@H]3C4=C5O[C@](C)(CC[C@@H](OC4=O)[C@H]5C)[C@H]3C[C@H]12.
What is the InChIKey of (1R,2S,4S,7R,8S,9R,10R,11S,12S,13S,17R,18R)-8,10-dihydroxy-1,5,9,18-tetramethyl-16,20-dioxahexacyclo[15.3.2.02,13.04,12.07,11.014,19]docosa-5,14(19)-dien-15-one?
The InChIKey is WMRQHSFWMFGIFW-DEQVCXSESA-N. The full InChI is InChI=1S/C24H32O5/c1-9-7-13-17(21(26)11(3)20(13)25)16-12(9)8-14-18(16)19-22-10(2)15(28-23(19)27)5-6-24(14,4)29-22/h7,10-18,20-21,25-26H,5-6,8H2,1-4H3/t10-,11+,12-,13-,14+,15-,16-,17-,18-,20-,21+,24-/m1/s1.
What are the key properties of (1R,2S,4S,7R,8S,9R,10R,11S,12S,13S,17R,18R)-8,10-dihydroxy-1,5,9,18-tetramethyl-16,20-dioxahexacyclo[15.3.2.02,13.04,12.07,11.014,19]docosa-5,14(19)-dien-15-one?
(1R,2S,4S,7R,8S,9R,10R,11S,12S,13S,17R,18R)-8,10-dihydroxy-1,5,9,18-tetramethyl-16,20-dioxahexacyclo[15.3.2.02,13.04,12.07,11.014,19]docosa-5,14(19)-dien-15-one has a molecular weight of 400.52 g/mol, XLogP of 2.82, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,7R,8S,9R,10R,11S,12S,13S,17R,18R)-8,10-dihydroxy-1,5,9,18-tetramethyl-16,20-dioxahexacyclo[15.3.2.02,13.04,12.07,11.014,19]docosa-5,14(19)-dien-15-one is sourced from PubChem (CID 163043271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).