(1S,4S,5S,8S,9S,11R,12R,15S,17R,18S,20S)-4,17-dihydroxy-3,8,17-trimethyl-6,14,19,21-tetraoxahexacyclo[9.7.1.11,4.112,15.05,9.018,20]henicos-2-ene-7,13-dione

C20H24O8 — CID 10810506

IUPAC(1S,4S,5S,8S,9S,11R,12R,15S,17R,18S,20S)-4,17-dihydroxy-3,8,17-trimethyl-6,14,19,21-tetraoxahexacyclo[9.7.1.11,4.112,15.05,9.018,20]henicos-2-ene-7,13-dione
SMILESCC1=C[C@]23O[C@H](C[C@H]4[C@H](C)C(=O)O[C@@H]4[C@@]1(O)O2)[C@@H]1C(=O)O[C@H]2C[C@@](C)(O)[C@@H]3[C@@H]12
InChIInChI=1S/C20H24O8/c1-7-5-19-14-12-11(6-18(14,3)23)25-17(22)13(12)10(27-19)4-9-8(2)16(21)26-15(9)20(7,24)28-19/h5,8-15,23-24H,4,6H2,1-3H3/t8-,9-,10+,11-,12+,13-,14-,15-,18+,19-,20-/m0/s1
InChIKeyYJMXTIIUVZBPPQ-CRVPYZTRSA-N
MW392.40 g/mol
LogP0.26
Rot. Bonds

About (1S,4S,5S,8S,9S,11R,12R,15S,17R,18S,20S)-4,17-dihydroxy-3,8,17-trimethyl-6,14,19,21-tetraoxahexacyclo[9.7.1.11,4.112,15.05,9.018,20]henicos-2-ene-7,13-dione

(1S,4S,5S,8S,9S,11R,12R,15S,17R,18S,20S)-4,17-dihydroxy-3,8,17-trimethyl-6,14,19,21-tetraoxahexacyclo[9.7.1.11,4.112,15.05,9.018,20]henicos-2-ene-7,13-dione (PubChem CID 10810506) has the molecular formula C20H24O8 and a molecular weight of 392.40 g/mol. Its IUPAC name is (1S,4S,5S,8S,9S,11R,12R,15S,17R,18S,20S)-4,17-dihydroxy-3,8,17-trimethyl-6,14,19,21-tetraoxahexacyclo[9.7.1.11,4.112,15.05,9.018,20]henicos-2-ene-7,13-dione.

Molecular Properties

Compound Name(1S,4S,5S,8S,9S,11R,12R,15S,17R,18S,20S)-4,17-dihydroxy-3,8,17-trimethyl-6,14,19,21-tetraoxahexacyclo[9.7.1.11,4.112,15.05,9.018,20]henicos-2-ene-7,13-dione
PubChem CID10810506
Molecular FormulaC20H24O8
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Name(1S,4S,5S,8S,9S,11R,12R,15S,17R,18S,20S)-4,17-dihydroxy-3,8,17-trimethyl-6,14,19,21-tetraoxahexacyclo[9.7.1.11,4.112,15.05,9.018,20]henicos-2-ene-7,13-dione
SMILESCC1=C[C@]23O[C@H](C[C@H]4[C@H](C)C(=O)O[C@@H]4[C@@]1(O)O2)[C@@H]1C(=O)O[C@H]2C[C@@](C)(O)[C@@H]3[C@@H]12
InChIInChI=1S/C20H24O8/c1-7-5-19-14-12-11(6-18(14,3)23)25-17(22)13(12)10(27-19)4-9-8(2)16(21)26-15(9)20(7,24)28-19/h5,8-15,23-24H,4,6H2,1-3H3/t8-,9-,10+,11-,12+,13-,14-,15-,18+,19-,20-/m0/s1
InChIKeyYJMXTIIUVZBPPQ-CRVPYZTRSA-N
XLogP0.26
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_misc_A(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4S,5S,8S,9S,11R,12R,15S,17R,18S,20S)-4,17-dihydroxy-3,8,17-trimethyl-6,14,19,21-tetraoxahexacyclo[9.7.1.11,4.112,15.05,9.018,20]henicos-2-ene-7,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,8S,9S,11R,12R,15S,17R,18S,20S)-4,17-dihydroxy-3,8,17-trimethyl-6,14,19,21-tetraoxahexacyclo[9.7.1.11,4.112,15.05,9.018,20]henicos-2-ene-7,13-dione?
The IUPAC name of (1S,4S,5S,8S,9S,11R,12R,15S,17R,18S,20S)-4,17-dihydroxy-3,8,17-trimethyl-6,14,19,21-tetraoxahexacyclo[9.7.1.11,4.112,15.05,9.018,20]henicos-2-ene-7,13-dione (CID 10810506) is (1S,4S,5S,8S,9S,11R,12R,15S,17R,18S,20S)-4,17-dihydroxy-3,8,17-trimethyl-6,14,19,21-tetraoxahexacyclo[9.7.1.11,4.112,15.05,9.018,20]henicos-2-ene-7,13-dione.
What is the SMILES notation for (1S,4S,5S,8S,9S,11R,12R,15S,17R,18S,20S)-4,17-dihydroxy-3,8,17-trimethyl-6,14,19,21-tetraoxahexacyclo[9.7.1.11,4.112,15.05,9.018,20]henicos-2-ene-7,13-dione?
The canonical SMILES for (1S,4S,5S,8S,9S,11R,12R,15S,17R,18S,20S)-4,17-dihydroxy-3,8,17-trimethyl-6,14,19,21-tetraoxahexacyclo[9.7.1.11,4.112,15.05,9.018,20]henicos-2-ene-7,13-dione is CC1=C[C@]23O[C@H](C[C@H]4[C@H](C)C(=O)O[C@@H]4[C@@]1(O)O2)[C@@H]1C(=O)O[C@H]2C[C@@](C)(O)[C@@H]3[C@@H]12.
What is the InChIKey of (1S,4S,5S,8S,9S,11R,12R,15S,17R,18S,20S)-4,17-dihydroxy-3,8,17-trimethyl-6,14,19,21-tetraoxahexacyclo[9.7.1.11,4.112,15.05,9.018,20]henicos-2-ene-7,13-dione?
The InChIKey is YJMXTIIUVZBPPQ-CRVPYZTRSA-N. The full InChI is InChI=1S/C20H24O8/c1-7-5-19-14-12-11(6-18(14,3)23)25-17(22)13(12)10(27-19)4-9-8(2)16(21)26-15(9)20(7,24)28-19/h5,8-15,23-24H,4,6H2,1-3H3/t8-,9-,10+,11-,12+,13-,14-,15-,18+,19-,20-/m0/s1.
What are the key properties of (1S,4S,5S,8S,9S,11R,12R,15S,17R,18S,20S)-4,17-dihydroxy-3,8,17-trimethyl-6,14,19,21-tetraoxahexacyclo[9.7.1.11,4.112,15.05,9.018,20]henicos-2-ene-7,13-dione?
(1S,4S,5S,8S,9S,11R,12R,15S,17R,18S,20S)-4,17-dihydroxy-3,8,17-trimethyl-6,14,19,21-tetraoxahexacyclo[9.7.1.11,4.112,15.05,9.018,20]henicos-2-ene-7,13-dione has a molecular weight of 392.40 g/mol, XLogP of 0.26, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,8S,9S,11R,12R,15S,17R,18S,20S)-4,17-dihydroxy-3,8,17-trimethyl-6,14,19,21-tetraoxahexacyclo[9.7.1.11,4.112,15.05,9.018,20]henicos-2-ene-7,13-dione is sourced from PubChem (CID 10810506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).