(1R,2S,3R,5S,6S,7S,9R,12S,13R,16S)-6,9,13-trimethyl-4-oxapentacyclo[10.8.0.02,9.03,7.013,18]icos-18-ene-5,16-diol

C22H34O3 — CID 23239778

IUPAC(1R,2S,3R,5S,6S,7S,9R,12S,13R,16S)-6,9,13-trimethyl-4-oxapentacyclo[10.8.0.02,9.03,7.013,18]icos-18-ene-5,16-diol
SMILESC[C@H]1[C@@H]2C[C@@]3(C)CC[C@H]4[C@@H](CC=C5C[C@@H](O)CC[C@@]54C)[C@@H]3[C@@H]2O[C@@H]1O
InChIInChI=1S/C22H34O3/c1-12-16-11-21(2)8-7-17-15(18(21)19(16)25-20(12)24)5-4-13-10-14(23)6-9-22(13,17)3/h4,12,14-20,23-24H,5-11H2,1-3H3/t12-,14-,15+,16-,17-,18+,19+,20-,21+,22-/m0/s1
InChIKeyNXRDACONDFZTLZ-SQBRQBLNSA-N
MW346.51 g/mol
LogP3.89
Rot. Bonds

About (1R,2S,3R,5S,6S,7S,9R,12S,13R,16S)-6,9,13-trimethyl-4-oxapentacyclo[10.8.0.02,9.03,7.013,18]icos-18-ene-5,16-diol

(1R,2S,3R,5S,6S,7S,9R,12S,13R,16S)-6,9,13-trimethyl-4-oxapentacyclo[10.8.0.02,9.03,7.013,18]icos-18-ene-5,16-diol (PubChem CID 23239778) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is (1R,2S,3R,5S,6S,7S,9R,12S,13R,16S)-6,9,13-trimethyl-4-oxapentacyclo[10.8.0.02,9.03,7.013,18]icos-18-ene-5,16-diol.

Molecular Properties

Compound Name(1R,2S,3R,5S,6S,7S,9R,12S,13R,16S)-6,9,13-trimethyl-4-oxapentacyclo[10.8.0.02,9.03,7.013,18]icos-18-ene-5,16-diol
PubChem CID23239778
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name(1R,2S,3R,5S,6S,7S,9R,12S,13R,16S)-6,9,13-trimethyl-4-oxapentacyclo[10.8.0.02,9.03,7.013,18]icos-18-ene-5,16-diol
SMILESC[C@H]1[C@@H]2C[C@@]3(C)CC[C@H]4[C@@H](CC=C5C[C@@H](O)CC[C@@]54C)[C@@H]3[C@@H]2O[C@@H]1O
InChIInChI=1S/C22H34O3/c1-12-16-11-21(2)8-7-17-15(18(21)19(16)25-20(12)24)5-4-13-10-14(23)6-9-22(13,17)3/h4,12,14-20,23-24H,5-11H2,1-3H3/t12-,14-,15+,16-,17-,18+,19+,20-,21+,22-/m0/s1
InChIKeyNXRDACONDFZTLZ-SQBRQBLNSA-N
XLogP3.89
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,5S,6S,7S,9R,12S,13R,16S)-6,9,13-trimethyl-4-oxapentacyclo[10.8.0.02,9.03,7.013,18]icos-18-ene-5,16-diol with MolForge

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Related Compounds

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CID 99566303
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CID 11914255
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CID 21121805
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CID 7725229
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CID 131965784
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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S,6S,7S,9R,12S,13R,16S)-6,9,13-trimethyl-4-oxapentacyclo[10.8.0.02,9.03,7.013,18]icos-18-ene-5,16-diol?
The IUPAC name of (1R,2S,3R,5S,6S,7S,9R,12S,13R,16S)-6,9,13-trimethyl-4-oxapentacyclo[10.8.0.02,9.03,7.013,18]icos-18-ene-5,16-diol (CID 23239778) is (1R,2S,3R,5S,6S,7S,9R,12S,13R,16S)-6,9,13-trimethyl-4-oxapentacyclo[10.8.0.02,9.03,7.013,18]icos-18-ene-5,16-diol.
What is the SMILES notation for (1R,2S,3R,5S,6S,7S,9R,12S,13R,16S)-6,9,13-trimethyl-4-oxapentacyclo[10.8.0.02,9.03,7.013,18]icos-18-ene-5,16-diol?
The canonical SMILES for (1R,2S,3R,5S,6S,7S,9R,12S,13R,16S)-6,9,13-trimethyl-4-oxapentacyclo[10.8.0.02,9.03,7.013,18]icos-18-ene-5,16-diol is C[C@H]1[C@@H]2C[C@@]3(C)CC[C@H]4[C@@H](CC=C5C[C@@H](O)CC[C@@]54C)[C@@H]3[C@@H]2O[C@@H]1O.
What is the InChIKey of (1R,2S,3R,5S,6S,7S,9R,12S,13R,16S)-6,9,13-trimethyl-4-oxapentacyclo[10.8.0.02,9.03,7.013,18]icos-18-ene-5,16-diol?
The InChIKey is NXRDACONDFZTLZ-SQBRQBLNSA-N. The full InChI is InChI=1S/C22H34O3/c1-12-16-11-21(2)8-7-17-15(18(21)19(16)25-20(12)24)5-4-13-10-14(23)6-9-22(13,17)3/h4,12,14-20,23-24H,5-11H2,1-3H3/t12-,14-,15+,16-,17-,18+,19+,20-,21+,22-/m0/s1.
What are the key properties of (1R,2S,3R,5S,6S,7S,9R,12S,13R,16S)-6,9,13-trimethyl-4-oxapentacyclo[10.8.0.02,9.03,7.013,18]icos-18-ene-5,16-diol?
(1R,2S,3R,5S,6S,7S,9R,12S,13R,16S)-6,9,13-trimethyl-4-oxapentacyclo[10.8.0.02,9.03,7.013,18]icos-18-ene-5,16-diol has a molecular weight of 346.51 g/mol, XLogP of 3.89, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S,6S,7S,9R,12S,13R,16S)-6,9,13-trimethyl-4-oxapentacyclo[10.8.0.02,9.03,7.013,18]icos-18-ene-5,16-diol is sourced from PubChem (CID 23239778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).