(1S,3E,7R,8E,11E,13Z)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-3,8,11,13-tetraene-1,7-diol

C20H32O2 — CID 14432574

IUPAC(1S,3E,7R,8E,11E,13Z)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-3,8,11,13-tetraene-1,7-diol
SMILESC/C1=C\C=C(\C(C)C)[C@@H](O)C/C(C)=C/CC[C@@](C)(O)/C=C/C1
InChIInChI=1S/C20H32O2/c1-15(2)18-11-10-16(3)8-6-12-20(5,22)13-7-9-17(4)14-19(18)21/h6,9-12,15,19,21-22H,7-8,13-14H2,1-5H3/b12-6+,16-10+,17-9+,18-11-/t19-,20-/m0/s1
InChIKeyAQVHYEBSJKJJQJ-UKRHDCFYSA-N
MW304.47 g/mol
LogP4.70
Rot. Bonds1

About (1S,3E,7R,8E,11E,13Z)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-3,8,11,13-tetraene-1,7-diol

(1S,3E,7R,8E,11E,13Z)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-3,8,11,13-tetraene-1,7-diol (PubChem CID 14432574) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,3E,7R,8E,11E,13Z)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-3,8,11,13-tetraene-1,7-diol.

Molecular Properties

Compound Name(1S,3E,7R,8E,11E,13Z)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-3,8,11,13-tetraene-1,7-diol
PubChem CID14432574
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1S,3E,7R,8E,11E,13Z)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-3,8,11,13-tetraene-1,7-diol
SMILESC/C1=C\C=C(\C(C)C)[C@@H](O)C/C(C)=C/CC[C@@](C)(O)/C=C/C1
InChIInChI=1S/C20H32O2/c1-15(2)18-11-10-16(3)8-6-12-20(5,22)13-7-9-17(4)14-19(18)21/h6,9-12,15,19,21-22H,7-8,13-14H2,1-5H3/b12-6+,16-10+,17-9+,18-11-/t19-,20-/m0/s1
InChIKeyAQVHYEBSJKJJQJ-UKRHDCFYSA-N
XLogP4.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3E,7R,8E,11E,13Z)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-3,8,11,13-tetraene-1,7-diol with MolForge

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Related Compounds

Cembra-2,7,11-triene-4,6-diol
CID 11109567
Flavuxanthin
CID 122706041
Sarcophytol A
CID 5284454
(1S,2E,4R,6R,7E,11E)-2,7,11-Cembratriene-4,6-Diol
CID 10946717
cis-5,6-Dihydro-5,6-dihydroxy-carotene
CID 53477757
(1R,3R,4E,7S,8E,12S,13E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3,7-triol
CID 21728622
Boletinin A
CID 11198071
(1S,2E,4S,6R,7E,11E)-2,7,11-cembratriene-4,6-diol
CID 6438508
(+)-beta-Cembratrienediol
CID 6440192
Sarcophytol B
CID 11077582
4,8,13-Duvatriene-1,3-diol
CID 6436665
(1S,2E,4R,6E,10E,13S)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradeca-2,6,10-triene-1,4-diol
CID 21574993

Frequently Asked Questions

What is the IUPAC name of (1S,3E,7R,8E,11E,13Z)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-3,8,11,13-tetraene-1,7-diol?
The IUPAC name of (1S,3E,7R,8E,11E,13Z)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-3,8,11,13-tetraene-1,7-diol (CID 14432574) is (1S,3E,7R,8E,11E,13Z)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-3,8,11,13-tetraene-1,7-diol.
What is the SMILES notation for (1S,3E,7R,8E,11E,13Z)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-3,8,11,13-tetraene-1,7-diol?
The canonical SMILES for (1S,3E,7R,8E,11E,13Z)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-3,8,11,13-tetraene-1,7-diol is C/C1=C\C=C(\C(C)C)[C@@H](O)C/C(C)=C/CC[C@@](C)(O)/C=C/C1.
What is the InChIKey of (1S,3E,7R,8E,11E,13Z)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-3,8,11,13-tetraene-1,7-diol?
The InChIKey is AQVHYEBSJKJJQJ-UKRHDCFYSA-N. The full InChI is InChI=1S/C20H32O2/c1-15(2)18-11-10-16(3)8-6-12-20(5,22)13-7-9-17(4)14-19(18)21/h6,9-12,15,19,21-22H,7-8,13-14H2,1-5H3/b12-6+,16-10+,17-9+,18-11-/t19-,20-/m0/s1.
What are the key properties of (1S,3E,7R,8E,11E,13Z)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-3,8,11,13-tetraene-1,7-diol?
(1S,3E,7R,8E,11E,13Z)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-3,8,11,13-tetraene-1,7-diol has a molecular weight of 304.47 g/mol, XLogP of 4.70, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3E,7R,8E,11E,13Z)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-3,8,11,13-tetraene-1,7-diol is sourced from PubChem (CID 14432574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).