(1S,2R,3S,5R,6R)-1-[[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol

C22H34O5 — CID 71620316

IUPAC(1S,2R,3S,5R,6R)-1-[[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol
SMILESC=C1[C@@H](O)[C@H]2O[C@@]2(C[C@H]2C(C)=CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@H](O)[C@H]1O
InChIInChI=1S/C22H34O5/c1-11-6-7-14-20(3,4)15(23)8-9-21(14,5)13(11)10-22-18(26)16(24)12(2)17(25)19(22)27-22/h6,13-19,23-26H,2,7-10H2,1,3-5H3/t13-,14-,15-,16-,17+,18+,19+,21+,22-/m0/s1
InChIKeySLQBFUCHHLTGQS-VHOFYHEPSA-N
MW378.51 g/mol
LogP1.94
Rot. Bonds2

About (1S,2R,3S,5R,6R)-1-[[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol

(1S,2R,3S,5R,6R)-1-[[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol (PubChem CID 71620316) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is (1S,2R,3S,5R,6R)-1-[[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol.

Molecular Properties

Compound Name(1S,2R,3S,5R,6R)-1-[[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol
PubChem CID71620316
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name(1S,2R,3S,5R,6R)-1-[[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol
SMILESC=C1[C@@H](O)[C@H]2O[C@@]2(C[C@H]2C(C)=CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@H](O)[C@H]1O
InChIInChI=1S/C22H34O5/c1-11-6-7-14-20(3,4)15(23)8-9-21(14,5)13(11)10-22-18(26)16(24)12(2)17(25)19(22)27-22/h6,13-19,23-26H,2,7-10H2,1,3-5H3/t13-,14-,15-,16-,17+,18+,19+,21+,22-/m0/s1
InChIKeySLQBFUCHHLTGQS-VHOFYHEPSA-N
XLogP1.94
TPSA93.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,5R,6R)-1-[[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R,6R)-1-[[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol?
The IUPAC name of (1S,2R,3S,5R,6R)-1-[[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol (CID 71620316) is (1S,2R,3S,5R,6R)-1-[[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol.
What is the SMILES notation for (1S,2R,3S,5R,6R)-1-[[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol?
The canonical SMILES for (1S,2R,3S,5R,6R)-1-[[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol is C=C1[C@@H](O)[C@H]2O[C@@]2(C[C@H]2C(C)=CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,3S,5R,6R)-1-[[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol?
The InChIKey is SLQBFUCHHLTGQS-VHOFYHEPSA-N. The full InChI is InChI=1S/C22H34O5/c1-11-6-7-14-20(3,4)15(23)8-9-21(14,5)13(11)10-22-18(26)16(24)12(2)17(25)19(22)27-22/h6,13-19,23-26H,2,7-10H2,1,3-5H3/t13-,14-,15-,16-,17+,18+,19+,21+,22-/m0/s1.
What are the key properties of (1S,2R,3S,5R,6R)-1-[[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol?
(1S,2R,3S,5R,6R)-1-[[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol has a molecular weight of 378.51 g/mol, XLogP of 1.94, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5R,6R)-1-[[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol is sourced from PubChem (CID 71620316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).