(4aR,5R,6R)-4a,5-dimethyl-3-propan-2-ylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-4H-naphthalen-2-one

C21H32O7 — CID 165367163

IUPAC(4aR,5R,6R)-4a,5-dimethyl-3-propan-2-ylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESCC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2C
InChIInChI=1S/C21H32O7/c1-10(2)13-8-21(4)11(3)15(6-5-12(21)7-14(13)23)27-20-19(26)18(25)17(24)16(9-22)28-20/h7,11,15-20,22,24-26H,5-6,8-9H2,1-4H3/t11-,15+,16+,17+,18-,19+,20+,21+/m0/s1
InChIKeyAVZCSGMWWXMJEA-WKSUSQFPSA-N
MW396.48 g/mol
LogP0.84
Rot. Bonds3

About (4aR,5R,6R)-4a,5-dimethyl-3-propan-2-ylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-4H-naphthalen-2-one

(4aR,5R,6R)-4a,5-dimethyl-3-propan-2-ylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-4H-naphthalen-2-one (PubChem CID 165367163) has the molecular formula C21H32O7 and a molecular weight of 396.48 g/mol. Its IUPAC name is (4aR,5R,6R)-4a,5-dimethyl-3-propan-2-ylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-4H-naphthalen-2-one.

Molecular Properties

Compound Name(4aR,5R,6R)-4a,5-dimethyl-3-propan-2-ylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-4H-naphthalen-2-one
PubChem CID165367163
Molecular FormulaC21H32O7
Molecular Weight396.48 g/mol
Exact Mass396.21
IUPAC Name(4aR,5R,6R)-4a,5-dimethyl-3-propan-2-ylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESCC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2C
InChIInChI=1S/C21H32O7/c1-10(2)13-8-21(4)11(3)15(6-5-12(21)7-14(13)23)27-20-19(26)18(25)17(24)16(9-22)28-20/h7,11,15-20,22,24-26H,5-6,8-9H2,1-4H3/t11-,15+,16+,17+,18-,19+,20+,21+/m0/s1
InChIKeyAVZCSGMWWXMJEA-WKSUSQFPSA-N
XLogP0.84
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4aR,5R,6R)-4a,5-dimethyl-3-propan-2-ylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-4H-naphthalen-2-one with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[(1S,2S)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11380413
(3S,4aR,5S)-4a,5-dimethyl-3-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 53466550
(2R,3S,4S,5S,6S)-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 123922812
(5R,7S)-4,7-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-cyclopenta[c]pyran-1-one
CID 10617255
(2S)-3-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one
CID 10085697
4,4,7a-trimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-1-benzofuran-2-one
CID 162849600
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522

Frequently Asked Questions

What is the IUPAC name of (4aR,5R,6R)-4a,5-dimethyl-3-propan-2-ylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The IUPAC name of (4aR,5R,6R)-4a,5-dimethyl-3-propan-2-ylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-4H-naphthalen-2-one (CID 165367163) is (4aR,5R,6R)-4a,5-dimethyl-3-propan-2-ylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-4H-naphthalen-2-one.
What is the SMILES notation for (4aR,5R,6R)-4a,5-dimethyl-3-propan-2-ylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The canonical SMILES for (4aR,5R,6R)-4a,5-dimethyl-3-propan-2-ylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-4H-naphthalen-2-one is CC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2C.
What is the InChIKey of (4aR,5R,6R)-4a,5-dimethyl-3-propan-2-ylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The InChIKey is AVZCSGMWWXMJEA-WKSUSQFPSA-N. The full InChI is InChI=1S/C21H32O7/c1-10(2)13-8-21(4)11(3)15(6-5-12(21)7-14(13)23)27-20-19(26)18(25)17(24)16(9-22)28-20/h7,11,15-20,22,24-26H,5-6,8-9H2,1-4H3/t11-,15+,16+,17+,18-,19+,20+,21+/m0/s1.
What are the key properties of (4aR,5R,6R)-4a,5-dimethyl-3-propan-2-ylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
(4aR,5R,6R)-4a,5-dimethyl-3-propan-2-ylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-4H-naphthalen-2-one has a molecular weight of 396.48 g/mol, XLogP of 0.84, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,6R)-4a,5-dimethyl-3-propan-2-ylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-4H-naphthalen-2-one is sourced from PubChem (CID 165367163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).