[(2S,3S,4R,5R)-4,5-dihydroxy-2-[[(5R,8S)-2-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxan-3-yl] acetate

C27H40O7 — CID 44584537

IUPAC[(2S,3S,4R,5R)-4,5-dihydroxy-2-[[(5R,8S)-2-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](Oc2c(O)c(C)cc3c2[C@@H](C)CC[C@@H]3[C@@H](C)CCC=C(C)C)OC[C@@H](O)[C@H]1O
InChIInChI=1S/C27H40O7/c1-14(2)8-7-9-15(3)19-11-10-16(4)22-20(19)12-17(5)23(30)25(22)34-27-26(33-18(6)28)24(31)21(29)13-32-27/h8,12,15-16,19,21,24,26-27,29-31H,7,9-11,13H2,1-6H3/t15-,16-,19+,21+,24+,26-,27-/m0/s1
InChIKeyHZIKKERDFPWVLN-KMQDHLQASA-N
MW476.61 g/mol
LogP4.45
Rot. Bonds7

About [(2S,3S,4R,5R)-4,5-dihydroxy-2-[[(5R,8S)-2-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxan-3-yl] acetate

[(2S,3S,4R,5R)-4,5-dihydroxy-2-[[(5R,8S)-2-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxan-3-yl] acetate (PubChem CID 44584537) has the molecular formula C27H40O7 and a molecular weight of 476.61 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-4,5-dihydroxy-2-[[(5R,8S)-2-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-4,5-dihydroxy-2-[[(5R,8S)-2-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxan-3-yl] acetate
PubChem CID44584537
Molecular FormulaC27H40O7
Molecular Weight476.61 g/mol
Exact Mass476.28
IUPAC Name[(2S,3S,4R,5R)-4,5-dihydroxy-2-[[(5R,8S)-2-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](Oc2c(O)c(C)cc3c2[C@@H](C)CC[C@@H]3[C@@H](C)CCC=C(C)C)OC[C@@H](O)[C@H]1O
InChIInChI=1S/C27H40O7/c1-14(2)8-7-9-15(3)19-11-10-16(4)22-20(19)12-17(5)23(30)25(22)34-27-26(33-18(6)28)24(31)21(29)13-32-27/h8,12,15-16,19,21,24,26-27,29-31H,7,9-11,13H2,1-6H3/t15-,16-,19+,21+,24+,26-,27-/m0/s1
InChIKeyHZIKKERDFPWVLN-KMQDHLQASA-N
XLogP4.45
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R)-4,5-dihydroxy-2-[[(5R,8S)-2-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-4,5-dihydroxy-2-[[(5R,8S)-2-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R)-4,5-dihydroxy-2-[[(5R,8S)-2-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxan-3-yl] acetate (CID 44584537) is [(2S,3S,4R,5R)-4,5-dihydroxy-2-[[(5R,8S)-2-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R)-4,5-dihydroxy-2-[[(5R,8S)-2-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R)-4,5-dihydroxy-2-[[(5R,8S)-2-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](Oc2c(O)c(C)cc3c2[C@@H](C)CC[C@@H]3[C@@H](C)CCC=C(C)C)OC[C@@H](O)[C@H]1O.
What is the InChIKey of [(2S,3S,4R,5R)-4,5-dihydroxy-2-[[(5R,8S)-2-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxan-3-yl] acetate?
The InChIKey is HZIKKERDFPWVLN-KMQDHLQASA-N. The full InChI is InChI=1S/C27H40O7/c1-14(2)8-7-9-15(3)19-11-10-16(4)22-20(19)12-17(5)23(30)25(22)34-27-26(33-18(6)28)24(31)21(29)13-32-27/h8,12,15-16,19,21,24,26-27,29-31H,7,9-11,13H2,1-6H3/t15-,16-,19+,21+,24+,26-,27-/m0/s1.
What are the key properties of [(2S,3S,4R,5R)-4,5-dihydroxy-2-[[(5R,8S)-2-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxan-3-yl] acetate?
[(2S,3S,4R,5R)-4,5-dihydroxy-2-[[(5R,8S)-2-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxan-3-yl] acetate has a molecular weight of 476.61 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-4,5-dihydroxy-2-[[(5R,8S)-2-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxan-3-yl] acetate is sourced from PubChem (CID 44584537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).