(3S,4aR,5S,8R)-8-hydroxy-4a,5-dimethyl-3-[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

C21H32O8 — CID 162892967

IUPAC(3S,4aR,5S,8R)-8-hydroxy-4a,5-dimethyl-3-[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
SMILESCC(=CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](O)CC[C@@H]2C
InChIInChI=1S/C21H32O8/c1-10(9-28-20-19(27)18(26)17(25)16(8-22)29-20)12-7-21(3)11(2)4-5-14(23)13(21)6-15(12)24/h6,9,11-12,14,16-20,22-23,25-27H,4-5,7-8H2,1-3H3/t11-,12-,14+,16+,17+,18-,19+,20+,21+/m0/s1
InChIKeyZUXDAUFWFOCRLZ-WKWKBHKMSA-N
MW412.48 g/mol
LogP0.02
Rot. Bonds4

About (3S,4aR,5S,8R)-8-hydroxy-4a,5-dimethyl-3-[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

(3S,4aR,5S,8R)-8-hydroxy-4a,5-dimethyl-3-[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 (PubChem CID 162892967) has the molecular formula C21H32O8 and a molecular weight of 412.48 g/mol. Its IUPAC name is (3S,4aR,5S,8R)-8-hydroxy-4a,5-dimethyl-3-[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.

Molecular Properties

Compound Name(3S,4aR,5S,8R)-8-hydroxy-4a,5-dimethyl-3-[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
PubChem CID162892967
Molecular FormulaC21H32O8
Molecular Weight412.48 g/mol
Exact Mass412.21
IUPAC Name(3S,4aR,5S,8R)-8-hydroxy-4a,5-dimethyl-3-[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
SMILESCC(=CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](O)CC[C@@H]2C
InChIInChI=1S/C21H32O8/c1-10(9-28-20-19(27)18(26)17(25)16(8-22)29-20)12-7-21(3)11(2)4-5-14(23)13(21)6-15(12)24/h6,9,11-12,14,16-20,22-23,25-27H,4-5,7-8H2,1-3H3/t11-,12-,14+,16+,17+,18-,19+,20+,21+/m0/s1
InChIKeyZUXDAUFWFOCRLZ-WKWKBHKMSA-N
XLogP0.02
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 50.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (3S,4aR,5S,8R)-8-hydroxy-4a,5-dimethyl-3-[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 with MolForge

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Related Compounds

(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
(3R,3aR,4S,6S,7R,7aR)-6-ethenyl-4-hydroxy-3,6-dimethyl-7-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 124868662
[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] formate
CID 174303311
(E)-4-[(3S,4R)-4-hydroxy-2,6,6-trimethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]but-3-en-2-one
CID 162849145
(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
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
(1S,5S,6R)-4,6-dimethyl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]bicyclo[3.1.1]hept-3-en-2-one
CID 163033841
6-propan-2-yl-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
CID 91704271
6,8-dihydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 14543473
(1S,5S,8R,9R)-4,4,8-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[3.3.3.01,5]undec-2-ene-2-carbaldehyde
CID 38349587
4a,6-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
CID 163099253
(1S,4aR,6S,7R,7aR)-4a,6-dihydroxy-7-methyl-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
CID 163099254

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,5S,8R)-8-hydroxy-4a,5-dimethyl-3-[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?
The IUPAC name of (3S,4aR,5S,8R)-8-hydroxy-4a,5-dimethyl-3-[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 162892967) is (3S,4aR,5S,8R)-8-hydroxy-4a,5-dimethyl-3-[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.
What is the SMILES notation for (3S,4aR,5S,8R)-8-hydroxy-4a,5-dimethyl-3-[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?
The canonical SMILES for (3S,4aR,5S,8R)-8-hydroxy-4a,5-dimethyl-3-[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 is CC(=CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](O)CC[C@@H]2C.
What is the InChIKey of (3S,4aR,5S,8R)-8-hydroxy-4a,5-dimethyl-3-[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?
The InChIKey is ZUXDAUFWFOCRLZ-WKWKBHKMSA-N. The full InChI is InChI=1S/C21H32O8/c1-10(9-28-20-19(27)18(26)17(25)16(8-22)29-20)12-7-21(3)11(2)4-5-14(23)13(21)6-15(12)24/h6,9,11-12,14,16-20,22-23,25-27H,4-5,7-8H2,1-3H3/t11-,12-,14+,16+,17+,18-,19+,20+,21+/m0/s1.
What are the key properties of (3S,4aR,5S,8R)-8-hydroxy-4a,5-dimethyl-3-[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?
(3S,4aR,5S,8R)-8-hydroxy-4a,5-dimethyl-3-[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 has a molecular weight of 412.48 g/mol, XLogP of 0.02, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,5S,8R)-8-hydroxy-4a,5-dimethyl-3-[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 is sourced from PubChem (CID 162892967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).