(2S,4aR)-2-[(4S)-4-hydroxy-7,11-dimethyldodec-10-enyl]-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one

C25H40O4 — CID 169186222

IUPAC(2S,4aR)-2-[(4S)-4-hydroxy-7,11-dimethyldodec-10-enyl]-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one
SMILESCC(C)=CCCC(C)CC[C@@H](O)CCC[C@H]1C=C(CO)[C@H]2CC(=O)C(C)=CC2O1
InChIInChI=1S/C25H40O4/c1-17(2)7-5-8-18(3)11-12-21(27)9-6-10-22-14-20(16-26)23-15-24(28)19(4)13-25(23)29-22/h7,13-14,18,21-23,25-27H,5-6,8-12,15-16H2,1-4H3/t18?,21-,22-,23+,25?/m0/s1
InChIKeyOSLMOKLOPSJSDB-BZWLPNAESA-N
MW404.59 g/mol
LogP4.90
Rot. Bonds11

About (2S,4aR)-2-[(4S)-4-hydroxy-7,11-dimethyldodec-10-enyl]-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one

(2S,4aR)-2-[(4S)-4-hydroxy-7,11-dimethyldodec-10-enyl]-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one (PubChem CID 169186222) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is (2S,4aR)-2-[(4S)-4-hydroxy-7,11-dimethyldodec-10-enyl]-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one.

Molecular Properties

Compound Name(2S,4aR)-2-[(4S)-4-hydroxy-7,11-dimethyldodec-10-enyl]-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one
PubChem CID169186222
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name(2S,4aR)-2-[(4S)-4-hydroxy-7,11-dimethyldodec-10-enyl]-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one
SMILESCC(C)=CCCC(C)CC[C@@H](O)CCC[C@H]1C=C(CO)[C@H]2CC(=O)C(C)=CC2O1
InChIInChI=1S/C25H40O4/c1-17(2)7-5-8-18(3)11-12-21(27)9-6-10-22-14-20(16-26)23-15-24(28)19(4)13-25(23)29-22/h7,13-14,18,21-23,25-27H,5-6,8-12,15-16H2,1-4H3/t18?,21-,22-,23+,25?/m0/s1
InChIKeyOSLMOKLOPSJSDB-BZWLPNAESA-N
XLogP4.90
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2S,4aR)-2-[(4S)-4-hydroxy-7,11-dimethyldodec-10-enyl]-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one?
The IUPAC name of (2S,4aR)-2-[(4S)-4-hydroxy-7,11-dimethyldodec-10-enyl]-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one (CID 169186222) is (2S,4aR)-2-[(4S)-4-hydroxy-7,11-dimethyldodec-10-enyl]-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one.
What is the SMILES notation for (2S,4aR)-2-[(4S)-4-hydroxy-7,11-dimethyldodec-10-enyl]-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one?
The canonical SMILES for (2S,4aR)-2-[(4S)-4-hydroxy-7,11-dimethyldodec-10-enyl]-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one is CC(C)=CCCC(C)CC[C@@H](O)CCC[C@H]1C=C(CO)[C@H]2CC(=O)C(C)=CC2O1.
What is the InChIKey of (2S,4aR)-2-[(4S)-4-hydroxy-7,11-dimethyldodec-10-enyl]-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one?
The InChIKey is OSLMOKLOPSJSDB-BZWLPNAESA-N. The full InChI is InChI=1S/C25H40O4/c1-17(2)7-5-8-18(3)11-12-21(27)9-6-10-22-14-20(16-26)23-15-24(28)19(4)13-25(23)29-22/h7,13-14,18,21-23,25-27H,5-6,8-12,15-16H2,1-4H3/t18?,21-,22-,23+,25?/m0/s1.
What are the key properties of (2S,4aR)-2-[(4S)-4-hydroxy-7,11-dimethyldodec-10-enyl]-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one?
(2S,4aR)-2-[(4S)-4-hydroxy-7,11-dimethyldodec-10-enyl]-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one has a molecular weight of 404.59 g/mol, XLogP of 4.90, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR)-2-[(4S)-4-hydroxy-7,11-dimethyldodec-10-enyl]-4-(hydroxymethyl)-7-methyl-2,4a,5,8a-tetrahydrochromen-6-one is sourced from PubChem (CID 169186222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).