[2-[[8-formyl-4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate

C27H42O8 — CID 162846822

IUPAC[2-[[8-formyl-4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
SMILESC=CC(C)(O)CCC1C(C)=CC(OC2OCC(O)C(O)C2OC(C)=O)C2C(C)(C=O)CCCC12C
InChIInChI=1S/C27H42O8/c1-7-26(5,32)12-9-18-16(2)13-20(23-25(4,15-28)10-8-11-27(18,23)6)35-24-22(34-17(3)29)21(31)19(30)14-33-24/h7,13,15,18-24,30-32H,1,8-12,14H2,2-6H3
InChIKeyJFXTVJUGZGARGJ-UHFFFAOYSA-N
MW494.63 g/mol
LogP2.69
Rot. Bonds8

About [2-[[8-formyl-4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate

[2-[[8-formyl-4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate (PubChem CID 162846822) has the molecular formula C27H42O8 and a molecular weight of 494.63 g/mol. Its IUPAC name is [2-[[8-formyl-4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[2-[[8-formyl-4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
PubChem CID162846822
Molecular FormulaC27H42O8
Molecular Weight494.63 g/mol
Exact Mass494.29
IUPAC Name[2-[[8-formyl-4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
SMILESC=CC(C)(O)CCC1C(C)=CC(OC2OCC(O)C(O)C2OC(C)=O)C2C(C)(C=O)CCCC12C
InChIInChI=1S/C27H42O8/c1-7-26(5,32)12-9-18-16(2)13-20(23-25(4,15-28)10-8-11-27(18,23)6)35-24-22(34-17(3)29)21(31)19(30)14-33-24/h7,13,15,18-24,30-32H,1,8-12,14H2,2-6H3
InChIKeyJFXTVJUGZGARGJ-UHFFFAOYSA-N
XLogP2.69
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[[8-formyl-4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate with MolForge

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Related Compounds

5-(3-hydroxy-3-methylpent-4-enyl)-1,4a,6-trimethyl-8-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalene-1-carbaldehyde
CID 162842512
[4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl] acetate
CID 163002492
(1S,4S,4aR,8aS)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-3,4a,8,8-tetramethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-ol
CID 11358693
[(2S,3R,4R,5S,6S)-2-[(3R)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate
CID 11092022
[2-[2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxyoxan-3-yl] acetate
CID 14756444
(2R,3S,4S,5S)-2-[[(1S,4R,4aR,8S,8aR)-3,8-bis(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8-dimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]oxane-3,4,5-triol
CID 163031544
methyl (1R,4aR,5S,8aR)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162950880
5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-ol
CID 15923775
[(2R,3S,4R,5R)-2-[[(1S,4S,4aR,6S,8aS)-6-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-4,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
CID 70688906
[(2R,3R,4S,5S)-4,5-dihydroxy-2-methoxyoxan-3-yl] acetate
CID 14412088
(2S,3S,4R,5S)-2-[[(4aS,8aS)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
CID 163011705
4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol
CID 20598214

Frequently Asked Questions

What is the IUPAC name of [2-[[8-formyl-4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate?
The IUPAC name of [2-[[8-formyl-4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate (CID 162846822) is [2-[[8-formyl-4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate.
What is the SMILES notation for [2-[[8-formyl-4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate?
The canonical SMILES for [2-[[8-formyl-4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate is C=CC(C)(O)CCC1C(C)=CC(OC2OCC(O)C(O)C2OC(C)=O)C2C(C)(C=O)CCCC12C.
What is the InChIKey of [2-[[8-formyl-4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate?
The InChIKey is JFXTVJUGZGARGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O8/c1-7-26(5,32)12-9-18-16(2)13-20(23-25(4,15-28)10-8-11-27(18,23)6)35-24-22(34-17(3)29)21(31)19(30)14-33-24/h7,13,15,18-24,30-32H,1,8-12,14H2,2-6H3.
What are the key properties of [2-[[8-formyl-4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate?
[2-[[8-formyl-4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate has a molecular weight of 494.63 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[8-formyl-4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate is sourced from PubChem (CID 162846822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).