(3aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde

C25H36O6 — CID 5317177

IUPAC(3aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde
SMILESCC(C)C1=C2C3=CC=C(C=O)C[C@H](OC4OC[C@@H](O)C(O)[C@H]4O)C3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C25H36O6/c1-14(2)16-7-8-24(3)9-10-25(4)17(20(16)24)6-5-15(12-26)11-19(25)31-23-22(29)21(28)18(27)13-30-23/h5-6,12,14,18-19,21-23,27-29H,7-11,13H2,1-4H3/t18-,19+,21?,22-,23?,24-,25?/m1/s1
InChIKeyLPPCHLAEVDUIIW-AQDNRACSSA-N
MW432.56 g/mol
LogP2.82
Rot. Bonds4

About (3aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde

(3aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde (PubChem CID 5317177) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is (3aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde.

Molecular Properties

Compound Name(3aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde
PubChem CID5317177
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Name(3aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde
SMILESCC(C)C1=C2C3=CC=C(C=O)C[C@H](OC4OC[C@@H](O)C(O)[C@H]4O)C3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C25H36O6/c1-14(2)16-7-8-24(3)9-10-25(4)17(20(16)24)6-5-15(12-26)11-19(25)31-23-22(29)21(28)18(27)13-30-23/h5-6,12,14,18-19,21-23,27-29H,7-11,13H2,1-4H3/t18-,19+,21?,22-,23?,24-,25?/m1/s1
InChIKeyLPPCHLAEVDUIIW-AQDNRACSSA-N
XLogP2.82
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium (3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carboxylate
CID 102012688
[(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]-phenylmethanone
CID 177144275
N-[(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]benzenesulfonamide
CID 177144255
(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-9-propyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde
CID 166038741
(3aS,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde
CID 177144270
[(5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] 4-methylbenzoate
CID 177144233
(2R,3S,4S,5R)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
CID 156619040
N-[[(1S,4R,14S)-4-methyl-7-propan-2-yl-15-oxatetracyclo[7.6.0.01,14.04,8]pentadeca-7,9,11-trien-12-yl]methyl]cyclopropanamine
CID 177144117
6-hydroxy-7-methoxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde
CID 78142515
methyl (3aS,5aR,10aR)-8-formyl-6-hydroxy-5a-methyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[g]indene-3a-carboxylate
CID 15984521
(2R,4S,5S)-2-propan-2-yloxyoxane-3,4,5-triol
CID 163413881
(1R,5S,10S,14R,16R,17S,18R,21S)-17,18-dihydroxy-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-13-carbaldehyde
CID 166831666

Frequently Asked Questions

What is the IUPAC name of (3aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde?
The IUPAC name of (3aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde (CID 5317177) is (3aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde.
What is the SMILES notation for (3aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde?
The canonical SMILES for (3aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde is CC(C)C1=C2C3=CC=C(C=O)C[C@H](OC4OC[C@@H](O)C(O)[C@H]4O)C3(C)CC[C@@]2(C)CC1.
What is the InChIKey of (3aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde?
The InChIKey is LPPCHLAEVDUIIW-AQDNRACSSA-N. The full InChI is InChI=1S/C25H36O6/c1-14(2)16-7-8-24(3)9-10-25(4)17(20(16)24)6-5-15(12-26)11-19(25)31-23-22(29)21(28)18(27)13-30-23/h5-6,12,14,18-19,21-23,27-29H,7-11,13H2,1-4H3/t18-,19+,21?,22-,23?,24-,25?/m1/s1.
What are the key properties of (3aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde?
(3aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde has a molecular weight of 432.56 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde is sourced from PubChem (CID 5317177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).