2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol

C19H26O3 — CID 139494848

IUPAC2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
SMILESC=C(C)[C@H]1CCC(CO)=C[C@@H]1c1c(O)cc(CCC)cc1O
InChIInChI=1S/C19H26O3/c1-4-5-13-9-17(21)19(18(22)10-13)16-8-14(11-20)6-7-15(16)12(2)3/h8-10,15-16,20-22H,2,4-7,11H2,1,3H3/t15-,16+/m1/s1
InChIKeySAAKWLWLDDSXCQ-CVEARBPZSA-N
MW302.41 g/mol
LogP4.04
Rot. Bonds5

About 2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol

2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol (PubChem CID 139494848) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is 2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol.

Molecular Properties

Compound Name2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
PubChem CID139494848
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
SMILESC=C(C)[C@H]1CCC(CO)=C[C@@H]1c1c(O)cc(CCC)cc1O
InChIInChI=1S/C19H26O3/c1-4-5-13-9-17(21)19(18(22)10-13)16-8-14(11-20)6-7-15(16)12(2)3/h8-10,15-16,20-22H,2,4-7,11H2,1,3H3/t15-,16+/m1/s1
InChIKeySAAKWLWLDDSXCQ-CVEARBPZSA-N
XLogP4.04
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol?
The IUPAC name of 2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol (CID 139494848) is 2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol.
What is the SMILES notation for 2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol?
The canonical SMILES for 2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol is C=C(C)[C@H]1CCC(CO)=C[C@@H]1c1c(O)cc(CCC)cc1O.
What is the InChIKey of 2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol?
The InChIKey is SAAKWLWLDDSXCQ-CVEARBPZSA-N. The full InChI is InChI=1S/C19H26O3/c1-4-5-13-9-17(21)19(18(22)10-13)16-8-14(11-20)6-7-15(16)12(2)3/h8-10,15-16,20-22H,2,4-7,11H2,1,3H3/t15-,16+/m1/s1.
What are the key properties of 2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol?
2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol has a molecular weight of 302.41 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol is sourced from PubChem (CID 139494848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).