2-[[(3R,3aS,4S,6S,8aR)-3,6-dihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl]oxy]-1-(4-hydroxy-3-methoxyphenyl)ethanone

C24H34O6 — CID 71594694

IUPAC2-[[(3R,3aS,4S,6S,8aR)-3,6-dihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl]oxy]-1-(4-hydroxy-3-methoxyphenyl)ethanone
SMILESCOc1cc(C(=O)CO[C@H]2C[C@](C)(O)C=C[C@@]3(C)CC[C@@](O)(C(C)C)[C@H]23)ccc1O
InChIInChI=1S/C24H34O6/c1-15(2)24(28)11-9-22(3)8-10-23(4,27)13-20(21(22)24)30-14-18(26)16-6-7-17(25)19(12-16)29-5/h6-8,10,12,15,20-21,25,27-28H,9,11,13-14H2,1-5H3/t20-,21+,22-,23+,24+/m0/s1
InChIKeyXZKIEWZQSIGAKO-OEYYQIPYSA-N
MW418.53 g/mol
LogP3.48
Rot. Bonds6

About 2-[[(3R,3aS,4S,6S,8aR)-3,6-dihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl]oxy]-1-(4-hydroxy-3-methoxyphenyl)ethanone

2-[[(3R,3aS,4S,6S,8aR)-3,6-dihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl]oxy]-1-(4-hydroxy-3-methoxyphenyl)ethanone (PubChem CID 71594694) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is 2-[[(3R,3aS,4S,6S,8aR)-3,6-dihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl]oxy]-1-(4-hydroxy-3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[(3R,3aS,4S,6S,8aR)-3,6-dihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl]oxy]-1-(4-hydroxy-3-methoxyphenyl)ethanone
PubChem CID71594694
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name2-[[(3R,3aS,4S,6S,8aR)-3,6-dihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl]oxy]-1-(4-hydroxy-3-methoxyphenyl)ethanone
SMILESCOc1cc(C(=O)CO[C@H]2C[C@](C)(O)C=C[C@@]3(C)CC[C@@](O)(C(C)C)[C@H]23)ccc1O
InChIInChI=1S/C24H34O6/c1-15(2)24(28)11-9-22(3)8-10-23(4,27)13-20(21(22)24)30-14-18(26)16-6-7-17(25)19(12-16)29-5/h6-8,10,12,15,20-21,25,27-28H,9,11,13-14H2,1-5H3/t20-,21+,22-,23+,24+/m0/s1
InChIKeyXZKIEWZQSIGAKO-OEYYQIPYSA-N
XLogP3.48
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(3R,3aS,4S,6S,8aR)-3,6-dihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl]oxy]-1-(4-hydroxy-3-methoxyphenyl)ethanone with MolForge

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Related Compounds

[(3S,4S,8aR)-3,6,6,8a-tetramethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 4-hydroxy-3-methoxybenzoate
CID 71594139
1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione
CID 143339753
(3-acetyloxy-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl) 4-hydroxy-3-methoxybenzoate
CID 162970171
[(1S,2R,5S)-5-hydroxy-5,9-dimethyl-2-propan-2-ylcyclodeca-3,8-dien-1-yl] 4-hydroxy-3-methoxybenzoate
CID 162894972
1-(4-hydroxy-3-methoxyphenyl)-2-(1-hydroxypropan-2-ylamino)ethanone
CID 69027932
(3,3-dimethylcyclopentyl) 4-hydroxy-3-methoxybenzoate
CID 70901489
[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11811741
2-(4-hydroxy-3-methoxybenzoyl)oxyacetic acid
CID 134285063
(2S)-2-chloro-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
CID 95423197
4-hydroxy-3-methoxybenzoic acid;hydrate
CID 118665847
[2-(4-hydroxy-3-methoxybenzoyl)oxycyclohexyl] 4-hydroxy-3-methoxybenzoate
CID 67411034
2-[(4-hydroxy-3-methoxybenzoyl)-methylamino]acetic acid
CID 110465928

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,3aS,4S,6S,8aR)-3,6-dihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl]oxy]-1-(4-hydroxy-3-methoxyphenyl)ethanone?
The IUPAC name of 2-[[(3R,3aS,4S,6S,8aR)-3,6-dihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl]oxy]-1-(4-hydroxy-3-methoxyphenyl)ethanone (CID 71594694) is 2-[[(3R,3aS,4S,6S,8aR)-3,6-dihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl]oxy]-1-(4-hydroxy-3-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[[(3R,3aS,4S,6S,8aR)-3,6-dihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl]oxy]-1-(4-hydroxy-3-methoxyphenyl)ethanone?
The canonical SMILES for 2-[[(3R,3aS,4S,6S,8aR)-3,6-dihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl]oxy]-1-(4-hydroxy-3-methoxyphenyl)ethanone is COc1cc(C(=O)CO[C@H]2C[C@](C)(O)C=C[C@@]3(C)CC[C@@](O)(C(C)C)[C@H]23)ccc1O.
What is the InChIKey of 2-[[(3R,3aS,4S,6S,8aR)-3,6-dihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl]oxy]-1-(4-hydroxy-3-methoxyphenyl)ethanone?
The InChIKey is XZKIEWZQSIGAKO-OEYYQIPYSA-N. The full InChI is InChI=1S/C24H34O6/c1-15(2)24(28)11-9-22(3)8-10-23(4,27)13-20(21(22)24)30-14-18(26)16-6-7-17(25)19(12-16)29-5/h6-8,10,12,15,20-21,25,27-28H,9,11,13-14H2,1-5H3/t20-,21+,22-,23+,24+/m0/s1.
What are the key properties of 2-[[(3R,3aS,4S,6S,8aR)-3,6-dihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl]oxy]-1-(4-hydroxy-3-methoxyphenyl)ethanone?
2-[[(3R,3aS,4S,6S,8aR)-3,6-dihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl]oxy]-1-(4-hydroxy-3-methoxyphenyl)ethanone has a molecular weight of 418.53 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,3aS,4S,6S,8aR)-3,6-dihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl]oxy]-1-(4-hydroxy-3-methoxyphenyl)ethanone is sourced from PubChem (CID 71594694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).