7-[[(1S,2S,6S)-2-(3-hydroxypropyl)-1,6-dimethyl-3-propan-2-ylidenecyclohexyl]methoxy]-6,8-dimethoxychromen-2-one

C26H36O6 — CID 163189592

IUPAC7-[[(1S,2S,6S)-2-(3-hydroxypropyl)-1,6-dimethyl-3-propan-2-ylidenecyclohexyl]methoxy]-6,8-dimethoxychromen-2-one
SMILESCOc1cc2ccc(=O)oc2c(OC)c1OC[C@@]1(C)[C@@H](C)CCC(=C(C)C)[C@@H]1CCCO
InChIInChI=1S/C26H36O6/c1-16(2)19-11-9-17(3)26(4,20(19)8-7-13-27)15-31-24-21(29-5)14-18-10-12-22(28)32-23(18)25(24)30-6/h10,12,14,17,20,27H,7-9,11,13,15H2,1-6H3/t17-,20-,26-/m0/s1
InChIKeyWXHHBGCLCGHPLX-SZCFDOLESA-N
MW444.57 g/mol
LogP5.35
Rot. Bonds8

About 7-[[(1S,2S,6S)-2-(3-hydroxypropyl)-1,6-dimethyl-3-propan-2-ylidenecyclohexyl]methoxy]-6,8-dimethoxychromen-2-one

7-[[(1S,2S,6S)-2-(3-hydroxypropyl)-1,6-dimethyl-3-propan-2-ylidenecyclohexyl]methoxy]-6,8-dimethoxychromen-2-one (PubChem CID 163189592) has the molecular formula C26H36O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is 7-[[(1S,2S,6S)-2-(3-hydroxypropyl)-1,6-dimethyl-3-propan-2-ylidenecyclohexyl]methoxy]-6,8-dimethoxychromen-2-one.

Molecular Properties

Compound Name7-[[(1S,2S,6S)-2-(3-hydroxypropyl)-1,6-dimethyl-3-propan-2-ylidenecyclohexyl]methoxy]-6,8-dimethoxychromen-2-one
PubChem CID163189592
Molecular FormulaC26H36O6
Molecular Weight444.57 g/mol
Exact Mass444.25
IUPAC Name7-[[(1S,2S,6S)-2-(3-hydroxypropyl)-1,6-dimethyl-3-propan-2-ylidenecyclohexyl]methoxy]-6,8-dimethoxychromen-2-one
SMILESCOc1cc2ccc(=O)oc2c(OC)c1OC[C@@]1(C)[C@@H](C)CCC(=C(C)C)[C@@H]1CCCO
InChIInChI=1S/C26H36O6/c1-16(2)19-11-9-17(3)26(4,20(19)8-7-13-27)15-31-24-21(29-5)14-18-10-12-22(28)32-23(18)25(24)30-6/h10,12,14,17,20,27H,7-9,11,13,15H2,1-6H3/t17-,20-,26-/m0/s1
InChIKeyWXHHBGCLCGHPLX-SZCFDOLESA-N
XLogP5.35
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[(1S,2S,6S)-2-(3-hydroxypropyl)-1,6-dimethyl-3-propan-2-ylidenecyclohexyl]methoxy]-6,8-dimethoxychromen-2-one?
The IUPAC name of 7-[[(1S,2S,6S)-2-(3-hydroxypropyl)-1,6-dimethyl-3-propan-2-ylidenecyclohexyl]methoxy]-6,8-dimethoxychromen-2-one (CID 163189592) is 7-[[(1S,2S,6S)-2-(3-hydroxypropyl)-1,6-dimethyl-3-propan-2-ylidenecyclohexyl]methoxy]-6,8-dimethoxychromen-2-one.
What is the SMILES notation for 7-[[(1S,2S,6S)-2-(3-hydroxypropyl)-1,6-dimethyl-3-propan-2-ylidenecyclohexyl]methoxy]-6,8-dimethoxychromen-2-one?
The canonical SMILES for 7-[[(1S,2S,6S)-2-(3-hydroxypropyl)-1,6-dimethyl-3-propan-2-ylidenecyclohexyl]methoxy]-6,8-dimethoxychromen-2-one is COc1cc2ccc(=O)oc2c(OC)c1OC[C@@]1(C)[C@@H](C)CCC(=C(C)C)[C@@H]1CCCO.
What is the InChIKey of 7-[[(1S,2S,6S)-2-(3-hydroxypropyl)-1,6-dimethyl-3-propan-2-ylidenecyclohexyl]methoxy]-6,8-dimethoxychromen-2-one?
The InChIKey is WXHHBGCLCGHPLX-SZCFDOLESA-N. The full InChI is InChI=1S/C26H36O6/c1-16(2)19-11-9-17(3)26(4,20(19)8-7-13-27)15-31-24-21(29-5)14-18-10-12-22(28)32-23(18)25(24)30-6/h10,12,14,17,20,27H,7-9,11,13,15H2,1-6H3/t17-,20-,26-/m0/s1.
What are the key properties of 7-[[(1S,2S,6S)-2-(3-hydroxypropyl)-1,6-dimethyl-3-propan-2-ylidenecyclohexyl]methoxy]-6,8-dimethoxychromen-2-one?
7-[[(1S,2S,6S)-2-(3-hydroxypropyl)-1,6-dimethyl-3-propan-2-ylidenecyclohexyl]methoxy]-6,8-dimethoxychromen-2-one has a molecular weight of 444.57 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1S,2S,6S)-2-(3-hydroxypropyl)-1,6-dimethyl-3-propan-2-ylidenecyclohexyl]methoxy]-6,8-dimethoxychromen-2-one is sourced from PubChem (CID 163189592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).