(4S,7R,11R,13S)-4,7,11-trihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,9-trien-15-one

C20H30O5 — CID 163188340

IUPAC(4S,7R,11R,13S)-4,7,11-trihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,9-trien-15-one
SMILESCC(C)[C@]1(O)C=C[C@](C)(O)CC=C[C@](C)(O)C[C@H]2C=C(CC1)C(=O)O2
InChIInChI=1S/C20H30O5/c1-14(2)20(24)9-6-15-12-16(25-17(15)21)13-19(4,23)8-5-7-18(3,22)10-11-20/h5,8,10-12,14,16,22-24H,6-7,9,13H2,1-4H3/t16-,18-,19+,20-/m1/s1
InChIKeyPZFBVODTZGEVTO-RSPOEFSDSA-N
MW350.46 g/mol
LogP2.41
Rot. Bonds1

About (4S,7R,11R,13S)-4,7,11-trihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,9-trien-15-one

(4S,7R,11R,13S)-4,7,11-trihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,9-trien-15-one (PubChem CID 163188340) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (4S,7R,11R,13S)-4,7,11-trihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,9-trien-15-one.

Molecular Properties

Compound Name(4S,7R,11R,13S)-4,7,11-trihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,9-trien-15-one
PubChem CID163188340
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(4S,7R,11R,13S)-4,7,11-trihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,9-trien-15-one
SMILESCC(C)[C@]1(O)C=C[C@](C)(O)CC=C[C@](C)(O)C[C@H]2C=C(CC1)C(=O)O2
InChIInChI=1S/C20H30O5/c1-14(2)20(24)9-6-15-12-16(25-17(15)21)13-19(4,23)8-5-7-18(3,22)10-11-20/h5,8,10-12,14,16,22-24H,6-7,9,13H2,1-4H3/t16-,18-,19+,20-/m1/s1
InChIKeyPZFBVODTZGEVTO-RSPOEFSDSA-N
XLogP2.41
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S,7R,11R,13S)-4,7,11-trihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,9-trien-15-one with MolForge

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Related Compounds

[(1S,2S,4R,7E,10S,11R)-8-(hydroxymethyl)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] 2-methylprop-2-enoate
CID 156017709
Secotanapartholide B
CID 10265551
(1R,3E,5S,9R,12S,13E)-12-hydroperoxy-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,13,16(19)-triene-7,17-dione
CID 24970923
(1R,3E,5S,9R,13R)-13-hydroperoxy-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,17-dione
CID 24970924
Secotanapartholide A
CID 10356188
(1S,2S,4R,7E,11S)-8-(hydroxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 10754094
Tagitinin C
CID 11256548
Melampomagnolide B
CID 52918137
(4S,8R,9R)-4-hydroxy-5-methylidene-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-1(12)-en-11-one
CID 71717615
2-Butenoic acid, 2-methyl-, (1aR,3R,3aR,6aR,7E,9S,10aR)-1a,2,3,3a,4,5,6a,9,10,10a-decahydro-9-hydroxy-1a,8-dimethyl-4-methylene-5-oxooxireno(5,6)cyclodeca(1,2-b)furan-3-yl ester, (2E)-
CID 70697714
angeloylcumambrin B
CID 10450322
Lobophynin C
CID 10760017

Frequently Asked Questions

What is the IUPAC name of (4S,7R,11R,13S)-4,7,11-trihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,9-trien-15-one?
The IUPAC name of (4S,7R,11R,13S)-4,7,11-trihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,9-trien-15-one (CID 163188340) is (4S,7R,11R,13S)-4,7,11-trihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,9-trien-15-one.
What is the SMILES notation for (4S,7R,11R,13S)-4,7,11-trihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,9-trien-15-one?
The canonical SMILES for (4S,7R,11R,13S)-4,7,11-trihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,9-trien-15-one is CC(C)[C@]1(O)C=C[C@](C)(O)CC=C[C@](C)(O)C[C@H]2C=C(CC1)C(=O)O2.
What is the InChIKey of (4S,7R,11R,13S)-4,7,11-trihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,9-trien-15-one?
The InChIKey is PZFBVODTZGEVTO-RSPOEFSDSA-N. The full InChI is InChI=1S/C20H30O5/c1-14(2)20(24)9-6-15-12-16(25-17(15)21)13-19(4,23)8-5-7-18(3,22)10-11-20/h5,8,10-12,14,16,22-24H,6-7,9,13H2,1-4H3/t16-,18-,19+,20-/m1/s1.
What are the key properties of (4S,7R,11R,13S)-4,7,11-trihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,9-trien-15-one?
(4S,7R,11R,13S)-4,7,11-trihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,9-trien-15-one has a molecular weight of 350.46 g/mol, XLogP of 2.41, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,11R,13S)-4,7,11-trihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,9-trien-15-one is sourced from PubChem (CID 163188340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).