(4S,5R,6S,7aR)-6-hydroxy-4-(methoxymethoxymethyl)-4,5-dimethyl-7a-prop-2-enyl-1,5,6,7-tetrahydroinden-2-one

C17H26O4 — CID 71484525

IUPAC(4S,5R,6S,7aR)-6-hydroxy-4-(methoxymethoxymethyl)-4,5-dimethyl-7a-prop-2-enyl-1,5,6,7-tetrahydroinden-2-one
SMILESC=CC[C@@]12CC(=O)C=C1[C@@](C)(COCOC)[C@@H](C)[C@@H](O)C2
InChIInChI=1S/C17H26O4/c1-5-6-17-8-13(18)7-15(17)16(3,10-21-11-20-4)12(2)14(19)9-17/h5,7,12,14,19H,1,6,8-11H2,2-4H3/t12-,14-,16-,17-/m0/s1
InChIKeyKHBMTKWTEBNMOA-CSFVBSKPSA-N
MW294.39 g/mol
LogP2.48
Rot. Bonds6

About (4S,5R,6S,7aR)-6-hydroxy-4-(methoxymethoxymethyl)-4,5-dimethyl-7a-prop-2-enyl-1,5,6,7-tetrahydroinden-2-one

(4S,5R,6S,7aR)-6-hydroxy-4-(methoxymethoxymethyl)-4,5-dimethyl-7a-prop-2-enyl-1,5,6,7-tetrahydroinden-2-one (PubChem CID 71484525) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is (4S,5R,6S,7aR)-6-hydroxy-4-(methoxymethoxymethyl)-4,5-dimethyl-7a-prop-2-enyl-1,5,6,7-tetrahydroinden-2-one.

Molecular Properties

Compound Name(4S,5R,6S,7aR)-6-hydroxy-4-(methoxymethoxymethyl)-4,5-dimethyl-7a-prop-2-enyl-1,5,6,7-tetrahydroinden-2-one
PubChem CID71484525
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name(4S,5R,6S,7aR)-6-hydroxy-4-(methoxymethoxymethyl)-4,5-dimethyl-7a-prop-2-enyl-1,5,6,7-tetrahydroinden-2-one
SMILESC=CC[C@@]12CC(=O)C=C1[C@@](C)(COCOC)[C@@H](C)[C@@H](O)C2
InChIInChI=1S/C17H26O4/c1-5-6-17-8-13(18)7-15(17)16(3,10-21-11-20-4)12(2)14(19)9-17/h5,7,12,14,19H,1,6,8-11H2,2-4H3/t12-,14-,16-,17-/m0/s1
InChIKeyKHBMTKWTEBNMOA-CSFVBSKPSA-N
XLogP2.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4R,5R,6R)-4-hydroxy-2,6-bis(methoxymethoxymethyl)-5,6-dimethylcyclohex-2-en-1-one
CID 71484393
2-[(1R,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxymethyl)-3,4-dimethyl-2-oxo-1-prop-2-enylcyclohexyl]acetaldehyde
CID 101441308
4-[2-(methoxymethoxy)ethyl]-6-methyl-4-prop-2-enylcyclohex-2-en-1-one
CID 11770519
(1S,4S,5S,7aS)-7a-[(E)-2-methoxyethenyl]-4-(methoxymethoxymethyl)-1,4,5-trimethyl-1,5-dihydroinden-2-one
CID 71484521
3-ethenyl-4-methyl-4-prop-2-enylcyclohex-2-en-1-one
CID 14525737
(3R,4aS,5S)-5-(methoxymethoxy)-3-methyl-4a-prop-2-enyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 10038451
(1R,4S)-7-(methoxymethoxymethyl)-7-[3-(methoxymethoxy)prop-1-en-2-yl]bicyclo[2.2.1]heptane-2,3-dione
CID 101182899
trans-(2R,3S)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one
CID 11229012
3-methyl-5,5-bis(prop-2-enoxymethyl)cyclohex-2-en-1-one
CID 101495533
(4S,5R,6S)-5-hydroxy-4,6-dimethyl-4-prop-2-enyl-1,3-dioxan-2-one
CID 130831875
trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one
CID 10725788
(1S,7aR)-1-hydroxy-7a-prop-2-enyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 14933503

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S,7aR)-6-hydroxy-4-(methoxymethoxymethyl)-4,5-dimethyl-7a-prop-2-enyl-1,5,6,7-tetrahydroinden-2-one?
The IUPAC name of (4S,5R,6S,7aR)-6-hydroxy-4-(methoxymethoxymethyl)-4,5-dimethyl-7a-prop-2-enyl-1,5,6,7-tetrahydroinden-2-one (CID 71484525) is (4S,5R,6S,7aR)-6-hydroxy-4-(methoxymethoxymethyl)-4,5-dimethyl-7a-prop-2-enyl-1,5,6,7-tetrahydroinden-2-one.
What is the SMILES notation for (4S,5R,6S,7aR)-6-hydroxy-4-(methoxymethoxymethyl)-4,5-dimethyl-7a-prop-2-enyl-1,5,6,7-tetrahydroinden-2-one?
The canonical SMILES for (4S,5R,6S,7aR)-6-hydroxy-4-(methoxymethoxymethyl)-4,5-dimethyl-7a-prop-2-enyl-1,5,6,7-tetrahydroinden-2-one is C=CC[C@@]12CC(=O)C=C1[C@@](C)(COCOC)[C@@H](C)[C@@H](O)C2.
What is the InChIKey of (4S,5R,6S,7aR)-6-hydroxy-4-(methoxymethoxymethyl)-4,5-dimethyl-7a-prop-2-enyl-1,5,6,7-tetrahydroinden-2-one?
The InChIKey is KHBMTKWTEBNMOA-CSFVBSKPSA-N. The full InChI is InChI=1S/C17H26O4/c1-5-6-17-8-13(18)7-15(17)16(3,10-21-11-20-4)12(2)14(19)9-17/h5,7,12,14,19H,1,6,8-11H2,2-4H3/t12-,14-,16-,17-/m0/s1.
What are the key properties of (4S,5R,6S,7aR)-6-hydroxy-4-(methoxymethoxymethyl)-4,5-dimethyl-7a-prop-2-enyl-1,5,6,7-tetrahydroinden-2-one?
(4S,5R,6S,7aR)-6-hydroxy-4-(methoxymethoxymethyl)-4,5-dimethyl-7a-prop-2-enyl-1,5,6,7-tetrahydroinden-2-one has a molecular weight of 294.39 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S,7aR)-6-hydroxy-4-(methoxymethoxymethyl)-4,5-dimethyl-7a-prop-2-enyl-1,5,6,7-tetrahydroinden-2-one is sourced from PubChem (CID 71484525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).